lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCC(C(C)C)CC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: RRSKOVHIQMVZSF-SLMMIHQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for the opioid receptor kappa 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]U-69593 radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MYTAWDDCNSLHLR-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 956.16, ALogP 0.49, HBA 13, HBD 11, PSA 324.13, QED 0.05
Compound (SMILES): Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: XYFYDMWBHKXERO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): Cc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: DQRJVPCIGZXELF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.48, ALogP 3.47, HBA 6, HBD 0, PSA 50.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RCMQDUQWTWKKOT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.48, ALogP 3.54, HBA 6, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)CC2)c2ccccc21
InChIKey: ZLPGKEGAFJLKOK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 640.68, ALogP 6.65, HBA 4, HBD 0, PSA 60.93, QED 0.28
Compound (SMILES): O=C1CCC(CCCN2CCC3(CC2)CN(c2ccccc2)NC3=O)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: VIGYJJFBPARTJM-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 605.61, ALogP 6.47, HBA 4, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: KGDYDDZERXXGQS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 2.26, HBA 7, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: NCJWLSWXMPGOIS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 577.6, ALogP 7.57, HBA 3, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3
InChIKey: PYONGVUMQJAWOL-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was measured on cloned Human D2A Receptor which is labeled by [3H]raclopride
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 247.34, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: PQAAYVKNXWIKER-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 769.85, ALogP -1.06, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccccc23)c1C
InChIKey: ZEOXLCVRBAOHIV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 302.36, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): CC(C)Oc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: WFSCZQNQFUCKDD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.54, ALogP 3.95, HBA 7, HBD 0, PSA 59.31, QED 0.43
Compound (SMILES): Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F
InChIKey: HQAXHHVZNNOKSS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.55, ALogP 4.67, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3O
InChIKey: HIYLSOSERAQOHL-RDTXWAMCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3=O
InChIKey: ZVOANBRCVCBCDV-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 261.32, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): O=C1CCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: ADXFJIYJEFFOSY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 591.58, ALogP 6.81, HBA 4, HBD 1, PSA 61.34, QED 0.24
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: UBTRYWQKIWBIDS-OTGCGEFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for the opioid receptor kappa 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]U-69593 radioligand
Measurement: Ki = 6212 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.55, ALogP 4, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: COOBTSQINOJVKH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3
InChIKey: RHLOPYZKJSKOCJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCC1CCN(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: FHGKNGNEOJWOJZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.35, ALogP 3.89, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): CCC1CCNc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: ZBVAJSJJPSPABA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.32, ALogP 3.87, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): COc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: GXENRQLSQOSEPS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.48, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(O)cccc23)c1C
InChIKey: YOPBFWQDJCIHDV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonism of ET1 induced increase in intracellular Ca+2 in rabbit carotid artery rings
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): Cn1c2ccnc(N3CCOCC3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: QBYAEFPHWWOQHK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.56, ALogP 3, HBA 8, HBD 0, PSA 62.55, QED 0.42
Compound (SMILES): Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: OCIIEYOWWOUETK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 514.58, ALogP 4.17, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1C
InChIKey: PFKPCLJGCDINDK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): NC(CS)Cc1ccc(CC(=O)O)cc1
InChIKey: XSOGTTGMZDJQBP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of hog kidney APN using [3H]Tyr1-Leu5-enkephalin as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 225.31, ALogP 1.11, HBA 3, HBD 3, PSA 63.32, QED 0.66
Compound (SMILES): C[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-BDJLRTHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was measured on cloned Human D2A Receptor which is labeled by [3H]raclopride
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FHHKQICOQJWLCF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.47, ALogP 4.06, HBA 4, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2I)cc1
InChIKey: DXAJHYNCKDFWAU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested for inhibitory activity against Thrombin
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.35, ALogP 3.88, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: DVFIGGSXSAHPRZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 450.49, ALogP 3.71, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): Cc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O
InChIKey: ZOZRLTAJWLEGLG-HLTSFMKQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase M184V mutant-mediated viral DNA synthesis in human HOS cells assessed as luciferase activity treated 3 hrs before infection measured after 48 hrs by luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 240.26, ALogP -0.85, HBA 5, HBD 3, PSA 95.32, QED 0.63
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(Oc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: JARPXSXRDFAPLC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested for inhibitory activity against Thrombin
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.39, ALogP 3.84, HBA 4, HBD 4, PSA 118.2, QED 0.4
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: WXCATCHPXHGZTJ-IZTVGRIKSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration against plasmin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 616.77, ALogP 2.44, HBA 6, HBD 5, PSA 188.66, QED 0.08
Compound (SMILES): C[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-MEDUHNTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was measured on cloned Human D2A Receptor which is labeled by [3H]raclopride
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from rat hippocampal homogenate 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): CC(=O)NNc1ccccc1
InChIKey: UICBCXONCUFSOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 150.18, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3O
InChIKey: HIYLSOSERAQOHL-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: OKLXZLLQLHWOGW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1
InChIKey: UPNGEDJHCUNSGY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): CCOC(=O)n1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IQUNXJBJPSVBOX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 508.53, ALogP 3.33, HBA 8, HBD 1, PSA 106.58, QED 0.43
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: RDMBCGVGRBUTKT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.49, ALogP 2.86, HBA 6, HBD 1, PSA 80.28, QED 0.51
Compound (SMILES): CCN1C(=O)N(C2CCN(CC3CCCCCCC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: HZDNGCVLQFLWCJ-FGZHOGPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for the opioid receptor kappa 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]U-69593 radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: BPLTVYXMXOYIBK-DHZHZOJOSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Protein tyrosine kinase Lyn
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.43, ALogP 6.54, HBA 6, HBD 2, PSA 66.21, QED 0.31
Compound (SMILES): NC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: PWCYDIFASUTCSI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c2ccccc21
InChIKey: WAACBTLXCIQAPC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 640.68, ALogP 6.76, HBA 4, HBD 0, PSA 60.93, QED 0.29
Compound (SMILES): O=C1CCCN(c2ccccc2)N1
InChIKey: XHYBFCBDMIPDON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against intact human PMNL, LTB4 5-lipoxygenase was evaluated
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 176.22, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): C[C@@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-SSDOTTSWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)NS(N)(=O)=O
InChIKey: FXAFQGFHRUKJAU-QIRCYJPOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of P21ras protein in human PC-3 prostate cancer cell line by proliferation analysis
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.6, ALogP 5.06, HBA 4, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CO[C@@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-UZLBHIALSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CO[C@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-OXQOHEQNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCOP(=O)(O)CC(=O)NOC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: KPEPKBRDQGGJSH-TUZVQDLTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of P21ras protein in human PC-3 prostate cancer cell line by proliferation analysis
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 455.58, ALogP 6.4, HBA 4, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O
InChIKey: ZJVHZEHEHYNPCV-YKBIRWAZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of P21ras protein in human PC-3 prostate cancer cell line by proliferation analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 427.52, ALogP 5.36, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): CCO[C@]1(CC)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: IPMUUCRZGTZCPY-XMSQKQJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 319.45, ALogP 4.44, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JRFZSUMZAUHNSL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JHYKWSMPVGVBAN-STQMWFEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.4, ALogP 1.17, HBA 5, HBD 2, PSA 92.55, QED 0.46
Compound (SMILES): O=C(COc1ccc(SCCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: HJJQCMPZMWKMPM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.58, ALogP 5.92, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): O=c1cc(-c2ccccc2[N+](=O)[O-])oc2ccccc12
InChIKey: CLWQBDUHBCAEBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: RUCGYYIEJGBLLO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N)cccc23)c1C
InChIKey: ZROYYHDKAAJDKF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1
InChIKey: QAKAOVFKLDKHAW-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix Metalloprotease-9
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.52, ALogP 2.79, HBA 4, HBD 2, PSA 58.64, QED 0.75
Compound (SMILES): O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIKey: LBHIOVVIQHSOQN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.18, ALogP 0.02, HBA 5, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to trat brain opioid receptor mu in P2 membrane
Measurement: Ki = 5849 nM (pChEMBL 5.230000019073486)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.21, ALogP 1.28, HBA 6, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: AQJSRAHLXWDLEG-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat forebrain membranes using N6-[3H]cyclohexyladenosine
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 338.41, ALogP 2.88, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1
InChIKey: VWFCHDSQECPREK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: CPE reduction assay: The activity of cidofovir (CDV), cyclic cidofovir (cCDV), and 1-O-hexadecylpropanediol-3-cCDV (HDP-cCDV) were tested for antiviral activity in human foreskin fibroblasts infected with vaccinia virus or cowpox virus by measuring the dose dependent reduction in cytopathic effect (CPE). Preliminary vaccinia and cowpox EC50 values were determined in a CPE reduction assay in human foreskin fibroblast (HFF) cells.
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 279.19, ALogP -1.66, HBA 7, HBD 4, PSA 147.9, QED 0.45
Compound (SMILES): O=C(CBr)Nc1cccc(Cn2c3c(c4ccccc42)C[C@@]2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: HDUSMYFDADSZOJ-FWJDJVLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding affinity against Opioid receptor kappa 1 using [3H]U-69593 as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 640.58, ALogP 5.43, HBA 6, HBD 3, PSA 86.96, QED 0.25
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: NYQPLPNEESYGNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory constant for F31A/F34A murine dihydrofolate reductase (DHFR)
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 573.57, ALogP 1.29, HBA 11, HBD 7, PSA 248.43, QED 0.12
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZZHKHRXDQLQSFW-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCC2
InChIKey: FMKRSOMSQRDCJI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.54, ALogP 3.49, HBA 6, HBD 1, PSA 76.77, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2c3n(c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc24)CCCC3)c1OC
InChIKey: DQBOLYOAFHZWDL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: O35379
Assay: Effective concentration to inhibit MRP1 in potentiation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 590.68, ALogP 4.36, HBA 8, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): C=CC=O
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 56.06, ALogP 0.37, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): CN(C)CCc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: IQIJKZDKEPJSMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 258.36, ALogP 2.61, HBA 3, HBD 0, PSA 17.4, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YEHNDLQWKSUNTD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: O35379
Assay: Effective concentration to inhibit MRP1 in potentiation assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 517.58, ALogP 4.06, HBA 7, HBD 1, PSA 79.18, QED 0.42
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4N=C=S)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JCQWJWBJYMMVMR-KZRDDEGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding affinity against Opioid receptor kappa 1 using [3H]U-69593 as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OXVIDGHUFWUYCY-KZRDDEGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding affinity against Opioid receptor kappa 1 using [3H]U-69593 as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: AASZEODWFQQIRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.55, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(N)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFYZESCOUUACOW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 385.42, ALogP 1.24, HBA 7, HBD 2, PSA 125, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BLPNNGLJLMTUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1C receptor of pig choroid plexus using [3H]mesulergine as the radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.32, ALogP 2.92, HBA 4, HBD 1, PSA 32.57, QED 0.75
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gamma-S, by activation of human A3AR receptor
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: BUOKJEIZVUAMBO-RFFHHDCGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Stimulation of [35S]GTP-gamma-S, binding to human adenosine A1 receptor
Measurement: EC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.85, ALogP 1.11, HBA 8, HBD 4, PSA 116.32, QED 0.59
Compound (SMILES): CCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: HXAMYHYXTZMWQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration to inhibit MRP1 in CYP 3A4 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.55, ALogP 3.16, HBA 6, HBD 1, PSA 66.29, QED 0.6
Compound (SMILES): NC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: PRXCGBDDTBLDKY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration to inhibit MRP1 in CYP 3A4 assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 440.5, ALogP 2.51, HBA 6, HBD 1, PSA 80.28, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human platelets
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): Cc1cccc2c1CCCC2N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: PYQRZQXALHGAGL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.52, ALogP 3.8, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: DCFYVNHQUVKFKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 248.37, ALogP 2.62, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): NCCCON
InChIKey: VSZFWDPIWSPZON-UHFFFAOYSA-N
Target: Spermine synthase (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZA5
Assay: Irreversible inhibition of spermidine synthase in bovine brain assessed as inhibition constant
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 90.13, ALogP -0.77, HBA 3, HBD 2, PSA 61.27, QED 0.35
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: FPCPEWCTMNCASH-XEMBYONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.76, ALogP -0.2, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): Nc1ccc(C23CC2C(=O)NC3=O)cc1
InChIKey: SGGCPUGLXWOPAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1 aromatase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 202.21, ALogP 0.18, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: JYOIFSSKXBNYGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 long receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.49, ALogP 3.03, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81