lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NCC(C)(C)C)c4)c(C)c3)c2c1
InChIKey: OPNDDDWRINRRDK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.67, ALogP 5.36, HBA 7, HBD 3, PSA 114.47, QED 0.23
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)c2c1
InChIKey: OHTDLFZNDQLWPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 565.67, ALogP 5.36, HBA 7, HBD 3, PSA 114.47, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2cc1OC
InChIKey: OMZZFURLONVTAA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.62, ALogP 5.51, HBA 7, HBD 1, PSA 85.81, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2cc1OCCOC
InChIKey: XLHJINLRMFESGF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 580.73, ALogP 5.54, HBA 9, HBD 1, PSA 104.27, QED 0.26
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1
InChIKey: ISJKKYVTSUZZMA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.65, ALogP 5.51, HBA 7, HBD 1, PSA 85.81, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1
InChIKey: NKYZLAFGFAJBIY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.75, ALogP 5.59, HBA 8, HBD 1, PSA 89.05, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1
InChIKey: XFZZOYBVFSUOKN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 476.63, ALogP 4.95, HBA 7, HBD 1, PSA 83.48, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)CC(C)(C)C)CC1
InChIKey: CXWGFZRBLKUTRZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 518.66, ALogP 4.72, HBA 8, HBD 1, PSA 92.71, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OC
InChIKey: BIBALVWNPOYBTN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 549.58, ALogP 6.05, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OCCOC
InChIKey: QKKNHIUIKMOSQI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 637.68, ALogP 6.09, HBA 9, HBD 2, PSA 116.3, QED 0.17
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIKey: FYJXVEUHAIFPHG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.55, ALogP 6.04, HBA 6, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIKey: FHMSATXRXOSDEN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 563.61, ALogP 6.06, HBA 7, HBD 2, PSA 97.84, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIKey: LJZIMCVKWDQQNE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 632.71, ALogP 6.14, HBA 8, HBD 2, PSA 101.08, QED 0.2
Compound (SMILES): CNc1cc2c(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)ncnc2cn1
InChIKey: ZCWQOSHTRUGYHP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 519.56, ALogP 5.47, HBA 7, HBD 3, PSA 104.3, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIKey: DIOFAGBPNISMJA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.58, ALogP 5.5, HBA 7, HBD 2, PSA 95.51, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIKey: XLFDKKYOEFVYCT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.62, ALogP 5.27, HBA 8, HBD 2, PSA 104.74, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCCC5)CC4)c(C)c3)c2cc1OCCOC
InChIKey: FGRLMKPQWLULDU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 578.71, ALogP 5.29, HBA 9, HBD 1, PSA 104.27, QED 0.27
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCCC5)CC4)c(C)c3)c2c1
InChIKey: LGZNBXZSMPAJEZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.63, ALogP 5.27, HBA 7, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1OC1CCN(C(=O)C2CCCC2)CC1
InChIKey: GSUCDZWFLIUUSV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 516.65, ALogP 4.47, HBA 8, HBD 1, PSA 92.71, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)c2cc1OC
InChIKey: GPDZPPBNVFQOCS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 500.6, ALogP 6.27, HBA 7, HBD 2, PSA 94.6, QED 0.29
Compound (SMILES): CNc1cc2c(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)ncnc2cn1
InChIKey: HFCKWFKRRWAJNF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.58, ALogP 5.69, HBA 7, HBD 3, PSA 101.06, QED 0.32
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: HQCWJTWXBIUKSY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 569.71, ALogP 5.39, HBA 9, HBD 3, PSA 113.53, QED 0.23
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: NZSOECPTESNCTF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 484.6, ALogP 5.71, HBA 7, HBD 2, PSA 92.27, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: SCPDXSGJBNCTBA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 510.64, ALogP 6.25, HBA 7, HBD 2, PSA 92.27, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: KKWBRQPIXLDPAR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 526.64, ALogP 5.48, HBA 8, HBD 2, PSA 101.5, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncnc3cnc(N4CCN(C)CC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1
InChIKey: ZNIHSZIOJYSEMQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.68, ALogP 5.4, HBA 8, HBD 2, PSA 95.51, QED 0.32
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: IBIBFYMDRZDJKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.73, ALogP 4.04, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIKey: FFAVTICKABAMSV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YKOPWPOFWMYZJZ-PRIAQAIDSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(NC[C@H]2C[C@@H]2C)n1
InChIKey: SIBWATARUGFMIW-XGARDCMYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.66, ALogP 2.96, HBA 6, HBD 3, PSA 117.42, QED 0.41
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(N(C)S(=O)(=O)C(C)C)n1
InChIKey: IKGRUPPYIQOVJN-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.66, ALogP 3.49, HBA 6, HBD 2, PSA 102.84, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(NC[C@H]2C[C@@H]2C)n1
InChIKey: AURIBKKPUXEPLA-KLHJMIIUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.61, ALogP 2.94, HBA 6, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CC1CC1CNc1cc(C(=O)N[C@H](CN)Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1
InChIKey: SGGMSEUTLOBCFL-ZVYVSMAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.57, ALogP 2.12, HBA 6, HBD 3, PSA 117.42, QED 0.48
Compound (SMILES): COC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: ZNARZYKTJODECI-XSLZUNGDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 539.65, ALogP 2.16, HBA 7, HBD 2, PSA 117.86, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@H]2C[C@@H]2C)n1
InChIKey: SPKBGXFBJNXHQG-IHJXWSBQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 555.67, ALogP 3.26, HBA 6, HBD 2, PSA 108.63, QED 0.42
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(Cl)cc1)CCN(N1CCCCC1)C2=O
InChIKey: DNWHVDRGTKSNCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.85, ALogP 6.81, HBA 3, HBD 0, PSA 28.48, QED 0.4
Compound (SMILES): Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2=O
InChIKey: HRKDPMVQKIZXSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 487.86, ALogP 7.74, HBA 2, HBD 0, PSA 25.24, QED 0.37
Compound (SMILES): Cc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(N1CCCCC1)C2=O
InChIKey: DMDOZZUSVYPIOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.4, ALogP 6.16, HBA 3, HBD 0, PSA 28.48, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)c3c(n2-c2ccccc2Cl)CCN(N2CCCCC2)C3=O)cc1
InChIKey: YSRDTQVGWWJELA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.98, ALogP 5.51, HBA 4, HBD 0, PSA 37.71, QED 0.53
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N4CCC[C@H]4CNc4c(C)cccc4C)ccc3OC(C)(C)[C@H]2O)cc1
InChIKey: ZGNURVKJDROBKC-RVQNBHMFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 591.77, ALogP 5.13, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): CCCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: CHWBADWVZSYNNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.41, ALogP 4.73, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): CCCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: KEGKPAUPNMAKJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.44, ALogP 5.03, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): CCCCCOC(=O)c1cc(OC)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: CTRBVHCPNSITHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.46, ALogP 5.33, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): CCCCCOC(=O)c1cc(O)c(-c2ccccc2)c(O)c1
InChIKey: HTSPNLBZEUOPLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.35, ALogP 4.11, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: MEZJPTGWTFTVRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 314.38, ALogP 4.34, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: XGRHHQMNFRUOEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.3, ALogP 3.17, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): COC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: QAABUQKIFMAMGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 286.33, ALogP 3.47, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): Cc1cc(C)cc(-c2c(O)cc(C(=O)O)cc2O)c1
InChIKey: XGSSKHPISKJQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.27, ALogP 3.08, HBA 3, HBD 3, PSA 77.76, QED 0.77
Compound (SMILES): COc1cc(C(=O)O)cc(O)c1-c1cc(C)cc(C)c1
InChIKey: LFAUFWJANSSNBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 3.38, HBA 3, HBD 2, PSA 66.76, QED 0.9
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1-c1cc(C)cc(C)c1
InChIKey: BVIFLPOBJJYFHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 3.69, HBA 3, HBD 1, PSA 55.76, QED 0.93
Compound (SMILES): c1coc(CNc2ncnc3[nH]cnc23)c1
InChIKey: QANMHLXAZMSUEX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.22, ALogP 1.56, HBA 5, HBD 2, PSA 79.63, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3[nH]cnc23)cc1
InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.25, ALogP 1.97, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CC(SC1c2ccccc2Oc2ccccc21)C(=O)NCCNC(=O)C(C)SC1c2ccccc2Oc2ccccc21
InChIKey: KBXOGBYQKMAAIA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 by TRF assay
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 596.77, ALogP 7.25, HBA 6, HBD 2, PSA 76.66, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: ACYCBNFGNBHQEP-ZRZAMGCNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.7, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: ACYCBNFGNBHQEP-YHBQERECSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 516.7, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.69, ALogP 4.71, HBA 6, HBD 1, PSA 77.1, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 514.69, ALogP 4.71, HBA 6, HBD 1, PSA 77.1, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1
InChIKey: CQABPCACTMBCQC-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 519.11, ALogP 5.36, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1
InChIKey: CQABPCACTMBCQC-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.11, ALogP 5.36, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: LVDRNYWTLKUNNT-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.07, ALogP 5.49, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: LVDRNYWTLKUNNT-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 507.07, ALogP 5.49, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZIIYCNPQTIYWFF-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.65, ALogP 4.43, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OC3CC3)CC2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZIIYCNPQTIYWFF-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498.65, ALogP 4.43, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: USIWFTPEBGPOSA-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 556.65, ALogP 5.11, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: USIWFTPEBGPOSA-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 556.65, ALogP 5.11, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIKey: PPAIEDLGYFCKEB-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 554.63, ALogP 4.87, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIKey: PPAIEDLGYFCKEB-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 554.63, ALogP 4.87, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1
InChIKey: WDZOSSNSOBKEMP-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 561.07, ALogP 5.76, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1
InChIKey: WDZOSSNSOBKEMP-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 561.07, ALogP 5.76, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: HNTIGZIKHBPAFD-BGYRXZFFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 549.03, ALogP 5.89, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: HNTIGZIKHBPAFD-MXVIHJGJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.03, ALogP 5.89, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIKey: RVPGPLCUKORXKA-BGYRXZFFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cccc(OC(F)F)c1
InChIKey: RVPGPLCUKORXKA-MXVIHJGJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc(OC(F)F)cc1
InChIKey: GAFGMUJBSNDSHX-BGYRXZFFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc(OC(F)F)cc1
InChIKey: GAFGMUJBSNDSHX-MXVIHJGJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 562.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC
InChIKey: NZOIFXLLVJGITJ-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 520.67, ALogP 4.52, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC
InChIKey: NZOIFXLLVJGITJ-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 4403 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.67, ALogP 4.52, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIKey: QLLKZBYEHJGRHK-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.66, ALogP 4.82, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIKey: QLLKZBYEHJGRHK-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 538.66, ALogP 4.82, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccc(F)cc4OC(C)C)CC3)CC2)cc1OC
InChIKey: FEQSGCAJKJDTEE-ZRZAMGCNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccc(F)cc4OC(C)C)CC3)CC2)cc1OC
InChIKey: FEQSGCAJKJDTEE-YHBQERECSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4cc(F)ccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: AEJCTJSNUNXYQL-ZRZAMGCNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4cc(F)ccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: AEJCTJSNUNXYQL-YHBQERECSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 534.69, ALogP 5.1, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: IEVVSJFLBYOUCJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.29, ALogP 2.01, HBA 9, HBD 3, PSA 139.59, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: RRKKJYBCPXAJAO-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.49, ALogP 1.67, HBA 4, HBD 5, PSA 137.53, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: KQTJPESSNDKYIC-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3aR
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.5, ALogP 2.91, HBA 4, HBD 5, PSA 141.44, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIKey: CXXNMJZTRZBPCP-GFCCVEGCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor expressed on HMC1 cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.82, ALogP 2.05, HBA 4, HBD 5, PSA 141.44, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2cccc(Cl)c2)c1)C(=O)O
InChIKey: AIOHYTJWSYOEPD-MRXNPFEDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3aR
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.86, ALogP 2.45, HBA 3, HBD 5, PSA 128.3, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2)s1)C(=O)O
InChIKey: INPIVQNIIMYXCG-GFCCVEGCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3aR
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.88, ALogP 2.51, HBA 4, HBD 5, PSA 128.3, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2cccc(F)c2)c2cccc(F)c2)o1)C(=O)O
InChIKey: BJWWLNLMUDKISN-GOSISDBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3aR
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.48, ALogP 3.18, HBA 4, HBD 5, PSA 141.44, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)o1)C(=O)O
InChIKey: HOJPKYYAHGUTRJ-GOSISDBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor expressed on HMC1 cells
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.39, ALogP 4.21, HBA 4, HBD 5, PSA 141.44, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)o1)C(=O)O
InChIKey: LGKIITYELNYMBN-GOSISDBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor expressed on HMC1 cells
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.39, ALogP 4.21, HBA 4, HBD 5, PSA 141.44, QED 0.16
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: OTJSLBRSNLJVPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NC1CCN(CCc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: BTQGBMYNQGZVOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.49, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NC1CCN(CCCc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: GAFMZEPGDXPRMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.51, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(NC1CCN(CCCCc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: JATDEOORDLHCRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.54, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: RQEOFDOXFRRFQL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NC1CCN(CCc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: JJJGQIPMMVJBLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.49, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(c1ccccc1)N1CCC(NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: LVIBIBUWEMTPMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.49, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NC1CCN(CCCc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: OSQRDEDFKRDSTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.51, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(NC1CCN(CCCCc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: XYKZGGUQORZZTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.54, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): N[C@H]1CN(c2ccccc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: IVJVQIWMSKNSLH-KELGLJHESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 306.33, ALogP 3.43, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: UDLMHDTUSOLAEQ-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2cccnc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NPIANEWSQVCFOL-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2ccncc2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: MULCWDUWFZLOSS-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 307.32, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): N[C@H]1CN(c2cccc(C(F)(F)F)n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: CONUNHOVKJDCQS-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NNWKYDOYHZVIEK-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2cc(C(F)(F)F)ccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: KGUVBDXDZAZHLE-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N[C@H]1CN(c2ncccc2C(F)(F)F)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: CADWJQWENTZAOL-HPPVRDKUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 375.32, ALogP 3.84, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1.O=C(O)C(F)(F)F
InChIKey: GKJJOTCOSXVQNS-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.33, ALogP 2.69, HBA 4, HBD 1, PSA 65.94, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccncn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FSKFLKMPIWOAOP-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ncccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: WUHQYUKVTZZZRW-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cnccn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: HYUBMAJOGQHBAB-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cccnn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PBMDWQLXFFGJHO-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ccc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RUWXVUMRDSFFMO-WJKBNZMCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.38, ALogP 3.97, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): N[C@H]1CN(c2nccc3ccccc23)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: QDYKKTLCVVYDPC-MQZJHDQISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 357.38, ALogP 3.97, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: GHWMAWDXJYSYFD-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 359.36, ALogP 2.76, HBA 5, HBD 1, PSA 67.93, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3ccccc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: WXQZKVHARJWQFP-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 358.37, ALogP 3.37, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3cccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: AICIFSQZGFATRY-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 359.36, ALogP 2.76, HBA 5, HBD 1, PSA 67.93, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3cncnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: XYPOLCNAJJWAOC-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 360.34, ALogP 2.16, HBA 6, HBD 1, PSA 80.82, QED 0.71
Compound (SMILES): N[C@H]1CN(c2cnc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PIEXNIGLPPKBCB-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 360.34, ALogP 2.16, HBA 6, HBD 1, PSA 80.82, QED 0.71