lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC[S+]([O-])c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: NVGVTYCODIVMOY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 392.57, ALogP 6.28, HBA 3, HBD 0, PSA 48.84, QED 0.3
Compound (SMILES): CCNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: KPYJFQDJNXSVFL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 346.39, ALogP 4.44, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc3c(c2)OCO3)N=C(c2ccccc2)c2ccccc21
InChIKey: LKANMFDMHHUJGI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.45, ALogP 3.38, HBA 5, HBD 2, PSA 92.26, QED 0.67
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: UHNQPWPDJDOCTQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.5, ALogP 4.8, HBA 3, HBD 2, PSA 73.8, QED 0.49
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1
InChIKey: SXIBIGBGXSOZQH-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.39, ALogP 3.03, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: BWLSCOHOGMFEIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.53, ALogP 4.55, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: NMMVSWFBRHRYSZ-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 490.62, ALogP 4.19, HBA 5, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: LYPLMBSZQGCKEL-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.2, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): CC1(Cl)C(=O)NC(=O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C1N=[N+]=[N-]
InChIKey: WXLBTVDTGAHQTI-KOGJUGEJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 344.72, ALogP 0.96, HBA 6, HBD 2, PSA 176.39, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIKey: MBGZGGPCRBOQQG-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 550.72, ALogP 5.21, HBA 4, HBD 2, PSA 103.78, QED 0.27
Compound (SMILES): CCCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: JUMKPLUQMBWMSK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 331.46, ALogP 5.8, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): CC1(C)C[C@@]2(C)Cc3cc(-c4cccnc4)oc(=O)c3C[C@@H]2[C@@]2(C)CC[C@H](OC=O)CC12
InChIKey: SKIAHFIRQMLLQH-ZIDXKOOQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 435.56, ALogP 5.2, HBA 5, HBD 0, PSA 69.4, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2nc[nH]n2)n2ccnc2)cc1
InChIKey: VICKHMSBPCKYMP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 370.24, ALogP 4.15, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: OZZFIASWBWOQRN-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.52, ALogP 4.5, HBA 2, HBD 2, PSA 61.96, QED 0.4
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: MSHZHSPISPJWHW-PVDLLORBSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.89, ALogP 2.55, HBA 6, HBD 1, PSA 89.69, QED 0.42
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: AWKPVXLLPWCTIJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 83.95 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.22, ALogP 5.57, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): OC(c1ccc(F)cc1)(c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: GDYDVEMSIINILR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 314.77 nM (pChEMBL 6.5)
Descriptors: MW 348.2, ALogP 4.81, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): OC(c1cccnc1)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: QJMWFIKJGNIMQF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CCCCCCC[S+]([O-])c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: PPWPFKOTRSCSSU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 378.54, ALogP 5.89, HBA 3, HBD 0, PSA 48.84, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: ATWKQVLIEKWIPD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.89, ALogP 3.76, HBA 4, HBD 3, PSA 111.1, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)N)cc1
InChIKey: NODRUMNZQLWMFX-LEOXJPRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.6, ALogP 2.63, HBA 5, HBD 4, PSA 122.55, QED 0.38
Compound (SMILES): N#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: LIYNCRHQGJVEOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.78, ALogP 2.73, HBA 4, HBD 2, PSA 73.88, QED 0.85
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: GHCHMYSZZHTHJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.5, ALogP 3.91, HBA 5, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): C=C1CC(c2ccc(NC(=N)N)cc2)C(NC(=O)c2ccccc2)C(=O)O1
InChIKey: DAGLKJZKVSWYJY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for its binding affinity against the enzyme trypsin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 2.33, HBA 4, HBD 4, PSA 117.3, QED 0.38
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccncn1
InChIKey: OSWJWDLWDGFLRL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 322.11 nM (pChEMBL 6.489999771118164)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cncs2)n2ccnc2)cc1
InChIKey: SAJLCBSYYJJDBT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.31, ALogP 5.49, HBA 4, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2c[nH]nn2)n2ccnc2)cc1
InChIKey: XILCLJXDZMOZQW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 370.24, ALogP 4.15, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): COc1cccc2c1CC1(CCC(=O)N1)CO2
InChIKey: NRITVOYDKDGUCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 233.27, ALogP 1.28, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccnc3)c3ccccc3N(C)C2=O)c1
InChIKey: KBYDWORXRKFPCS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: JDQUIRXNINRFHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 437.56, ALogP 4.34, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: JASOLEMXZHFMTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 485.6, ALogP 5.13, HBA 4, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)c2cccnc2)cc1
InChIKey: QKASDQKKOSHQML-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 321.38, ALogP 3.38, HBA 4, HBD 1, PSA 51.58, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCC(=O)O)C2=O)c1
InChIKey: GWCNKUPWOROOTO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.5, ALogP 3.5, HBA 5, HBD 3, PSA 120.33, QED 0.49
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MXFWGZWWOLYNTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.48, ALogP 3.96, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NNKNPNUOGFMYAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.5, ALogP 4.16, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(N)=O
InChIKey: PBTPMMOCCPQOJT-JNRZVTKQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 613.8, ALogP 1.91, HBA 6, HBD 7, PSA 201.3, QED 0.13
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIKey: ATOSFZGVHUPMHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.99, ALogP 6.89, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VKFGIPPHTLUGSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.58, ALogP 6.4, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccc(F)cc3)CC2)cc1
InChIKey: MGESTBXJNHZBDQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LDIQWODSVBHRII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.99, ALogP 6.89, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): O=C(O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: PCXMELFTIIQIIF-LJHSRLDXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 707.87, ALogP 6.91, HBA 4, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: UHXBCZCBBZGVER-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.43, ALogP 3.61, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1
InChIKey: JBUOTMSLPJQXBQ-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.39, ALogP 2.97, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3cnccc3N(C)C2=O)c1
InChIKey: QQSVEIZUNJIWAJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CN(C)c2ccccc2)C(=O)O)cc1
InChIKey: CRRZARJNNKORLN-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.67, ALogP 3.52, HBA 5, HBD 2, PSA 107.02, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIKey: FGLAXNOJEHONOE-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 489.64, ALogP 3.76, HBA 4, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: BHJMRSIHXIHXAS-LJHSRLDXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 707.87, ALogP 6.91, HBA 4, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): O=C(O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: JAKCRXOLNCFAGC-LJHSRLDXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 707.87, ALogP 6.91, HBA 4, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): O=C(O)CNC(=O)[C@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: RRIOZKGLISHEDX-IHSMWPEVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 595.74, ALogP 4.03, HBA 4, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XWDVRTHHZYSGAH-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.69, ALogP 2.86, HBA 6, HBD 2, PSA 137.92, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)Nc3ccncc3)C2=O)cc1
InChIKey: WTQBFTIEDRQJTH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 518.58, ALogP 4.36, HBA 5, HBD 3, PSA 115.79, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)Nc3ccncc3)C2=O)c1
InChIKey: MBYPTVYEOXRYSP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 518.58, ALogP 4.36, HBA 5, HBD 3, PSA 115.79, QED 0.35
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc3c(c2)CCC3)N=C(c2ccccc2)c2ccccc21
InChIKey: ZEHUOBMXCFMGNC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 424.5, ALogP 4.14, HBA 3, HBD 2, PSA 73.8, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PHONOBBRKWZBQB-SEPFQZFQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 500.64, ALogP 1.23, HBA 5, HBD 6, PSA 172.2, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@H](C)c1ccccc1
InChIKey: QZPAQYPSRXIPQS-WHBJXLRSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 491.64, ALogP 2.95, HBA 4, HBD 5, PSA 129.11, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3n[nH]c(C)n3)C2=O)c1
InChIKey: MTWTWSXDRMUYIH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 479.54, ALogP 3.95, HBA 5, HBD 3, PSA 115.37, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3ncc[nH]3)C2=O)c1
InChIKey: MDZMEVFYQVYKPS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 464.53, ALogP 4.25, HBA 4, HBD 3, PSA 102.48, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH]cn3)C2=O)c1
InChIKey: SYNRPHGHCPARDX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.53, ALogP 4.25, HBA 4, HBD 3, PSA 102.48, QED 0.41
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C1CCCNC1
InChIKey: MTEWZIXFNAXFEB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.26, ALogP 4.23, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cnccn1
InChIKey: UOTIYABLCRIKOS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 93.97 nM (pChEMBL 7.03000020980835)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CNc2ccccc2)C(=O)O)cc1
InChIKey: BBVZGZMKVCDKNO-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 489.64, ALogP 3.49, HBA 5, HBD 3, PSA 115.81, QED 0.35
Compound (SMILES): OC(c1ccncc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VKOPHINUFIVPPC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 83.95 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: JTCMVYSMLZJQND-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.55, ALogP 4.3, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIKey: JGJXIKNPRCLINN-YWEHKCAJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 525.63, ALogP 4.14, HBA 4, HBD 3, PSA 108.13, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(C[C@@H](O)CCl)C1=O
InChIKey: HXXRJVJGNWSUJW-HSTJUUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.38, ALogP 4.27, HBA 4, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: BMRADOMTKGXKQT-KMDXXIMOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.63, ALogP 2.54, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)NCc1ccccc1
InChIKey: ARACCHZGYNRRSQ-DKLXNKCPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.61, ALogP 2.39, HBA 4, HBD 5, PSA 129.11, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QZPAQYPSRXIPQS-DRTRNHDVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.64, ALogP 2.95, HBA 4, HBD 5, PSA 129.11, QED 0.28
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JGGJUXQPXMIEAI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.44, ALogP 4.67, HBA 3, HBD 2, PSA 73.8, QED 0.61
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: JTCMVYSMLZJQND-JOCHJYFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.55, ALogP 4.3, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: YOCZOOZCVZXRAC-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 433.46, ALogP 2.78, HBA 5, HBD 3, PSA 131.61, QED 0.45
Compound (SMILES): CSC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: OLVXVGXCNIFBSO-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.51, ALogP 3.87, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: PHPCFJVLGBHXOH-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 4.7, HBA 4, HBD 2, PSA 88.52, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: DBYCWPJPDHXTCI-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 436.53, ALogP 4.26, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(-c3ccccc3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JMMHWFHIQXTVLS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.54, ALogP 5.32, HBA 3, HBD 2, PSA 73.8, QED 0.43
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: NPPRMIZPWNCEAK-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 566.77, ALogP 4.27, HBA 6, HBD 3, PSA 115.97, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2cccc(N)c2)c2ccccc2)cc1
InChIKey: UWEBUXQKMPHDIG-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 580.8, ALogP 4.58, HBA 6, HBD 3, PSA 115.97, QED 0.17
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccn1
InChIKey: ZFWSKDPSRKGSHL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): Nc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RTMVHAXQDGDXHK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 400.57, ALogP 5.68, HBA 3, HBD 1, PSA 38.49, QED 0.49
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3cccs3)CC2)cc1
InChIKey: JJWWNMORPVFEBM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 409.57, ALogP 6.3, HBA 3, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): O=C(O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PTYJJEPYLJIREH-TUZSZMCYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 645.8, ALogP 4.77, HBA 4, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYEQIRAILMVJGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.38, ALogP 2.45, HBA 8, HBD 1, PSA 103.14, QED 0.52
Compound (SMILES): CCCCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: VBLPCBQICPKJTP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): CC(=O)OC1=C(c2cccc(C)c2)Oc2ccccc2-n2cccc21
InChIKey: KVZFDIQHWWVDAR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 331.37, ALogP 4.57, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LOQZDKLYWUACIT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 452.44, ALogP 4.67, HBA 3, HBD 2, PSA 73.8, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: UBEMWTOJVKGDNS-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 466.63, ALogP 5.29, HBA 5, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(Cc2nn[nH]n2)C1=O
InChIKey: XSNMNVFMTJHOOS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 486.92, ALogP 3.39, HBA 6, HBD 3, PSA 128.26, QED 0.4
Compound (SMILES): COc1cc2c(cc1Br)CCN(CCCCN(C)C)CC2c1ccccc1
InChIKey: HXQUNKIFYHBJDP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.42, ALogP 4.79, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): NCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: SBNSZHJZYONSNC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.89, ALogP 3.77, HBA 3, HBD 2, PSA 49.49, QED 0.81
Compound (SMILES): CCCCCCOc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: GSVXNWWOLKQSNC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 332.45, ALogP 5.77, HBA 3, HBD 0, PSA 35.01, QED 0.49
Compound (SMILES): CC1CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O
InChIKey: FKNRPHHAFAKSAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.43, ALogP 0.97, HBA 6, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): C#Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: AIVDZTLFSHLRMS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.46, ALogP 3.63, HBA 3, HBD 2, PSA 73.8, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: OBEUKOHYPUKGHH-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.6, ALogP 3.66, HBA 6, HBD 2, PSA 113.43, QED 0.45
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cccs3)CC2)c2ccccc2)cc1
InChIKey: GNXIVDVAGJXKKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.58, ALogP 6.16, HBA 3, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WRSJONWBAYSODC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.55, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)NC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: WFURVQBXLSCGBR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.49, ALogP 3.46, HBA 3, HBD 2, PSA 73.8, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: RFUWBCJNXALDEH-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.57, ALogP 2.62, HBA 4, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: IYVMXEVATLANJM-QMMLZNLJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.55, ALogP 2.23, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): CN1C(=O)C(NC(N)=O)N=C(c2ccccc2)c2ccccc21
InChIKey: KXDJJMGAPCTCPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.49, HBA 3, HBD 2, PSA 87.79, QED 0.88
Compound (SMILES): C=CCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: WRMNVOHUDFCXBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 256.31, ALogP 1.8, HBA 5, HBD 2, PSA 87.05, QED 0.8
Compound (SMILES): CCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: HXHYGBILPKEANE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c1C#N
InChIKey: DPORODINTNAGAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.83, ALogP 3.69, HBA 4, HBD 2, PSA 70.3, QED 0.48
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: WUIQAMHNESRRCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.5, ALogP 4.44, HBA 5, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCOc1ccc(Cl)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1F
InChIKey: DRSFMMJLALGGQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.75, ALogP 4.98, HBA 3, HBD 2, PSA 46.51, QED 0.38
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCc2cccc3ccccc23)cc(C(=O)O)c1
InChIKey: CORWQTZBWVHZCQ-PLKKMKAISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 743.82, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: PPTCTUGJBXRBCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.96, ALogP 4.96, HBA 5, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: SPGOMUBILYCQFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.45, ALogP 3.1, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: HXMNRHZLJCKYRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.4, ALogP 0.73, HBA 6, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: CNSRQGJCGLKUEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.48, ALogP 1.53, HBA 6, HBD 0, PSA 62.32, QED 0.57
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cccnc2)n2ccnc2)cc1
InChIKey: UFVDWGWXQCGMKB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.28, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): COc1cc2c(cc1Cl)CCN(CCCCN(C)C)CC2c1ccccc1
InChIKey: WOPDWQCRTGCGSI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.97, ALogP 4.68, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccc(C)cc1)C(=O)O
InChIKey: AWCROMSVMVSQMC-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.56, ALogP 4.57, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): CN1C(=O)C(NC(=O)NC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: APZXXGGVYQTMLV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 364.45, ALogP 2.92, HBA 3, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(CC(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: NURGVFFFAXQWAP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 442.48, ALogP 3.28, HBA 4, HBD 3, PSA 111.1, QED 0.56
Compound (SMILES): CO[C@@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)Br
InChIKey: DKNXBVBXWMIPTC-SFUXRWESSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 378.18, ALogP 0.45, HBA 6, HBD 2, PSA 136.86, QED 0.32
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccccc2)Cc2ccccc2-n2cccc21
InChIKey: JAUNHGFDBAAPNS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.47, ALogP 5.38, HBA 3, HBD 0, PSA 34.47, QED 0.62
Compound (SMILES): CC(=O)OC1=C(c2ccc(C)cc2)Oc2cccnc2-n2cccc21
InChIKey: ZYGJVPLWHKIKHY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 332.36, ALogP 3.96, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)/C=C1\c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIKey: HCBTVYFCYYKDKD-HIXSDJFHSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 468.04, ALogP 6.73, HBA 3, HBD 0, PSA 53.51, QED 0.26