lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCCC1C(=O)O
InChIKey: IAVPOQNSQQEGQF-ZWDXQAFOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 636.69, ALogP 2.53, HBA 7, HBD 3, PSA 162.42, QED 0.31
Compound (SMILES): CC(NC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIKey: BLUGNPYFZODMLT-BOWFFMLLSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 610.66, ALogP 2.05, HBA 7, HBD 4, PSA 171.21, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey: FYKLEAMVFXMBBT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 300.31, ALogP 2.44, HBA 5, HBD 3, PSA 95.63, QED 0.46
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in H2O2-induced intracellular calcium flux after 30 mins by Fluo4-AM dye based fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 337.42, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CC(C)(C)NCCCON=C(C1CC1)C1CC1
InChIKey: PTCDWXYOVBUXJK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 238.38, ALogP 2.96, HBA 3, HBD 1, PSA 33.62, QED 0.42
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: SPWGJUOMJHFGMM-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 347.54, ALogP 4.64, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CN(C)C(=O)Oc1cccnc1COC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: HZBZOQXOPJJRLQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against Butyrylcholinesterase (BChE)
Measurement: Ki = 8510.01 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.47, ALogP 4.19, HBA 5, HBD 0, PSA 68.73, QED 0.58
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: BTDKIISXXJHMST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CC1CCC(C)N1CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: GRSKIEPWQOSYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.49, ALogP 5.31, HBA 2, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): c1csc(-c2ccc3[nH]cc(CCN4CCCC4)c3c2)c1
InChIKey: OYZHICOMJJQVRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 296.44, ALogP 4.53, HBA 2, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1ccc(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: YRPDIYSYXUCGAU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 441.37, ALogP 4.7, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): Cc1cc2c(cc1CCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: DPFGKRGYAJNPCN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 485.38, ALogP 4.43, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): CCCCC(NC(=O)C(Cc1ccccc1)C(C)S)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: QXLWGPXGKOGWFM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Angiotensin I converting enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 486.63, ALogP 3.36, HBA 5, HBD 5, PSA 115.73, QED 0.28
Compound (SMILES): C[P@@](=O)(c1ccccc1)N(CCc1ccccc1)CC(=O)NO
InChIKey: LMQSRMOBSSJUST-HSZRJFAPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.34, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCF)C(C2)N(CC2CC2)CCC314
InChIKey: HJNCNAIGIZQYNY-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 213.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.59, ALogP 4.44, HBA 4, HBD 2, PSA 49.52, QED 0.56
Compound (SMILES): CCN(CC)CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQUUIXIBNFFYTG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 461.5, ALogP 2.8, HBA 6, HBD 2, PSA 91.34, QED 0.32
Compound (SMILES): Cc1ccc(OCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: VUORJVHDOWDKQI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.34, ALogP 4.5, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): Cc1cc(C)c(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: UICXKCWFYWPAOT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 469.43, ALogP 5.32, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C(\C)c2cccc(NS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)cc3)c2)SC1=S
InChIKey: WYFWVAPZDPRJJE-SWKFRHMKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 774.96, ALogP 5.11, HBA 11, HBD 3, PSA 177.28, QED 0.09
Compound (SMILES): CCC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: FZNZRIKPDLTUEG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.45, ALogP 3.58, HBA 4, HBD 2, PSA 53.85, QED 0.65
Compound (SMILES): CC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 20070 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc3[nH]cc(CCN(C)C)c3c2)s1
InChIKey: WILOFOZUFXLLII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.43, ALogP 4.31, HBA 2, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): Clc1ccc(-c2ccc3[nH]cc(CCN4CCCC4)c3c2)s1
InChIKey: RRPWCTALHQAPCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.88, ALogP 5.19, HBA 2, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): C1=CCN(CCc2c[nH]c3ccc(-c4cccs4)cc23)C1
InChIKey: LKKUCWJBPPXBRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 294.42, ALogP 4.31, HBA 2, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COC[C@@H]1CCCN1CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: JPQGCWNLEUEINE-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 340.49, ALogP 4.55, HBA 3, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): OC[C@@H]1CCCN1CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: VWTQLLNPBQMWDB-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.47, ALogP 3.9, HBA 3, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: YILAMABQGCKEKO-VOTSOKGWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 453.38, ALogP 5.4, HBA 5, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br
InChIKey: DQEQKWIRFOZGIA-DUXPYHPUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 9955 nM (pChEMBL 5)
Descriptors: MW 469.34, ALogP 4.51, HBA 7, HBD 1, PSA 90.66, QED 0.59
Compound (SMILES): CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: YEXFSKCFFQBJBR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Angiotensin I converting enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.61, ALogP 2.97, HBA 5, HBD 5, PSA 115.73, QED 0.3
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: QSFJZGINKPYVRC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 452.45, ALogP 4.27, HBA 5, HBD 2, PSA 88.1, QED 0.32
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QTGSINBFNYAXSI-HYRLGQOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.73, ALogP 5.64, HBA 5, HBD 1, PSA 61.6, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
InChIKey: ZLNBTVYNXDCEPU-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 707.83, ALogP 2.29, HBA 7, HBD 7, PSA 229.13, QED 0.14
Compound (SMILES): Cc1cc(C)c(/C=C/c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: CCUNAVNTYAROJU-AATRIKPKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.41, ALogP 5.7, HBA 5, HBD 1, PSA 72.2, QED 0.52
Compound (SMILES): Cc1ccc(/C=C/c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: MJRUDXHMLOPTDG-VOTSOKGWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 453.38, ALogP 5.4, HBA 5, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): CN(CC1CCN(Cc2ccc(F)cc2)CC1)CC(c1ccccc1)c1ccccc1
InChIKey: HPACYBRVSCXHGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.58, ALogP 5.8, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): Fc1ccc(C(NCC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: LNLLTFKWNPVQFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.55, ALogP 5.6, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: URSRZNMIPYZUNU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 374.49, ALogP 3.41, HBA 3, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): Cc1cc(C)c(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: KIFCJFDMMVRHIY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.4, ALogP 5.11, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCNCC3)[C@@H]12
InChIKey: HBTKBVHHHHARGJ-UDFCFZJOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki > 42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 334.5, ALogP 2.68, HBA 4, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnsc2-c2ccc(F)cc2)cc1
InChIKey: MRNRVSVVJPXSPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.41, ALogP 4.02, HBA 4, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]nnc2-c2ccccc2)cc1
InChIKey: VGBOGWWHUYEBQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.36, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: OGKJHWSTJKFLOO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.54, ALogP 4.39, HBA 6, HBD 3, PSA 115.27, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCc1ccccc1
InChIKey: LWXWUIXAWYQYBW-DCYPJBMNSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 642.74, ALogP 3.82, HBA 6, HBD 3, PSA 133.91, QED 0.28
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCC#Cc3cccc4c(=O)cc(N5CCOCC5)oc34)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ZMZJIOHJCCXSRT-LWMIGWEBSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 812.92, ALogP 3.35, HBA 13, HBD 4, PSA 208.96, QED 0.19
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCC#Cc3cccc4c(=O)cc(N5CCOCC5)oc34)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: IHHXWOLBGAPCCE-FHZXOCNPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 840.97, ALogP 4.13, HBA 13, HBD 4, PSA 208.96, QED 0.13
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: BJNHISLNENZLDD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.46, ALogP 3.85, HBA 6, HBD 3, PSA 114.12, QED 0.21
Compound (SMILES): COc1ccc(P(=O)(OC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: RTKNMWBYPISZDZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 376.35, ALogP 2.09, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: PYLZUSNEVWOCOT-JPLJXNOCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 508.57, ALogP -0.02, HBA 7, HBD 7, PSA 208.15, QED 0.18
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CCCCC(CC)COCCCNC(=O)C(=O)NO
InChIKey: QXLUKDZXPBRJKE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.36, ALogP 1.23, HBA 4, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): CN(CCC1CCN(Cc2ccc(F)cc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: XECVUVIVFRIMFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.58, ALogP 6.15, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OIPDSEWCUJBWPS-VFAQCTDESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1994.44
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: AIBDPCDNFOFGFS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 466.47, ALogP 3.71, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): Cc1ccc(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: PSFPUHKZCRACEN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.37, ALogP 4.8, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2nccs2)[C@H](O)C[C@@H]1O
InChIKey: FNZKSJLLEXLFRT-MUOSFQKXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 3.16, HBA 7, HBD 4, PSA 110.88, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: PBLCPPVPUGIVDL-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.02, ALogP 4.36, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccccc3O)nc(N)c2C#N)cc1
InChIKey: BMBNVMOVJZEUHU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.39, ALogP 3.64, HBA 5, HBD 2, PSA 86.17, QED 0.77
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC
InChIKey: ZECFBQSMEPCVGW-SCVGUQNHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.44, ALogP 2.39, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1ccccc1
InChIKey: PAWIHPFXDRGRSR-DJHGOXGWSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.69, ALogP 4.1, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: OZMYXAMTIOVAPK-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 717.78, ALogP 1.34, HBA 8, HBD 7, PSA 243.32, QED 0.08
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: NNRIYLOVZFGUOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 501.62, ALogP 7.34, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IBUXWZOBVVWCHD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 453.44, ALogP 3.66, HBA 6, HBD 2, PSA 100.99, QED 0.32
Compound (SMILES): COc1cc2c(Nc3c(Br)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: DKAYYTAEGKGYQO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 517.38, ALogP 3.97, HBA 9, HBD 1, PSA 87.2, QED 0.45
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: DXQPGVYATHJMAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): COc1cc2c(Nc3cccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: LCMNOZWTNCADQP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.48, ALogP 3.21, HBA 9, HBD 1, PSA 87.2, QED 0.53
Compound (SMILES): COc1cc2c(Nc3cccc4c(Cl)c[nH]c34)ncnc2cc1OCCCN1CCOCC1
InChIKey: YJBXXVZEYNUBTM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transfected 3T3 cell proliferation
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.96, ALogP 4.62, HBA 7, HBD 2, PSA 84.53, QED 0.37
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: PWAQAONRANKJSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 201.06, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC(OS(N)(=O)=O)C(C)OS(N)(=O)=O
InChIKey: GAGXXVRMSZDTMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 248.28, ALogP -1.8, HBA 6, HBD 2, PSA 138.78, QED 0.59
Compound (SMILES): NS(=O)(=O)OCCCCOS(N)(=O)=O
InChIKey: XHCZRWMTVBHWQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 248.28, ALogP -1.79, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): CC(=N)NC[C@@H](F)CC[C@H](N)C(=O)O
InChIKey: JCNDIEMMUWNKKT-BQBZGAKWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition concentration against Neuronal nitric oxide synthase (nNOS) at 10 uM concentration
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 205.23, ALogP 0.1, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSC)NC(=O)CS
InChIKey: OBGMWYHOGUQCPX-GJZGRUSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 (MMP-9) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.55, ALogP 0.72, HBA 5, HBD 5, PSA 103.09, QED 0.39
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: QNARFGGMEFFQAS-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 (MMP-9) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.54, ALogP 1.4, HBA 4, HBD 5, PSA 103.09, QED 0.41
Compound (SMILES): Cc1cc2c3c(N)nc(N)nc3ccc2n1C(C)C
InChIKey: WTYUZEFAFVALJC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 2927 nM (pChEMBL 5.53000020980835)
Descriptors: MW 255.32, ALogP 2.64, HBA 5, HBD 2, PSA 82.75, QED 0.7
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: ZUQBAQVRAURMCL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): NC1=NC(c2ccco2)Nc2c(F)ccc(F)c21
InChIKey: CEFKRUHXJVFJLI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 249.22, ALogP 2.39, HBA 4, HBD 2, PSA 63.55, QED 0.82
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)CC
InChIKey: YXDFKDLEMSYJPR-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 283.38, ALogP 3.28, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)O
InChIKey: ZHYZQXUYZJNEHD-VQHVLOKHSA-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 168.24, ALogP 2.76, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: ZMFXVCGOYICISL-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.46, ALogP 1.4, HBA 3, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)C1CCCN1C(=O)OCc1ccccc1
InChIKey: LZKLRYNDKQXBDX-TZYYSAMKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.74, ALogP 6.01, HBA 5, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): O=C(N[C@H](CC1C=Nc2ccccc21)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: NVGYFAPGGPROBP-QGVLECBASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 3362 nM (pChEMBL 5.46999979019165)
Descriptors: MW 643.83, ALogP 7.39, HBA 6, HBD 3, PSA 95.06, QED 0.13
Compound (SMILES): C#CCN(C)C(=O)c1ccc[nH]1
InChIKey: IKQLCRCMGYGVMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 162.19, ALogP 0.72, HBA 1, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): O=C(O)CCCO
InChIKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha (unknown origin)
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CSC
InChIKey: RTCNQSGQNAAYMT-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.53, ALogP 1.35, HBA 4, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COc1cc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc(OC)c1OC
InChIKey: PEHGSOABNCOXTN-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.42, ALogP 2.82, HBA 8, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): CC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: HIJDADBORWRDJP-UHFFFAOYSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Ability to inhibit the human Native cathepsin E aspartic protease enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.5, ALogP 5.78, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1cc(CCC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: VXEQKXPGFLRRTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Compound was tested for inhibition activity against Toxoplasma gondii (Toxoplasma gondii) Dihydrofolate reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.42, ALogP 2.33, HBA 7, HBD 2, PSA 105.51, QED 0.83
Compound (SMILES): CC(C)(C)CCC#CC1CC1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): NC1=NC(C2CCC2)Nc2cccc(F)c21
InChIKey: TWDKMKHCHFFGDT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 219.26, ALogP 2.08, HBA 3, HBD 2, PSA 50.41, QED 0.76
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-LYGPFTKASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC
InChIKey: ZFVBZXLFBOQGBY-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 297.41, ALogP 3.67, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: RKQFVUBIJJZIKF-RYUDHWBXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 (MMP-9) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.52, ALogP 0.38, HBA 6, HBD 4, PSA 100.19, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1
InChIKey: RTLNMGAQEOBANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.41, ALogP 4.02, HBA 4, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: OTGQIQQTPXJQRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 327.55, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCS
InChIKey: GFAYSLUXLOUBKS-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.53, ALogP 1.31, HBA 4, HBD 4, PSA 87.3, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CS)C(C)O
InChIKey: GFDSFXBDLAUYHU-NVAMKISNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.44, ALogP -0.74, HBA 5, HBD 5, PSA 107.53, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+](C)[O-])NC(=O)CS
InChIKey: RIWGGIBTQIYKGG-HCDOGKATSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.51, ALogP -0.75, HBA 5, HBD 4, PSA 110.36, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)CS
InChIKey: OKCSKGPZIGXKHC-STQMWFEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-9 in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.51, ALogP 0.24, HBA 5, HBD 4, PSA 87.3, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1N2
InChIKey: RLPGHWGMNJDXPL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.38, ALogP 1.83, HBA 6, HBD 2, PSA 79.95, QED 0.83
Compound (SMILES): NCCc1cn2c3c(cccc13)CCC2
InChIKey: SZZOKSZDRAYQNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2c receptor cell line
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 200.28, ALogP 2.09, HBA 2, HBD 1, PSA 30.95, QED 0.79
Compound (SMILES): Cc1c(CCN)c2cccc3c2n1CCC3
InChIKey: VDHFYTROGAAQAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional agonist activity of compound was determined by fluorescence-based assay measuring intracellular calcium mobilization for 5-HT2c receptor cell line
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 30.95, QED 0.82
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
InChIKey: MURQUXKCBFLODY-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: 50 percent inhibitory concentration of Butyrylcholinesterase (BChE)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.5, ALogP 3.62, HBA 4, HBD 0, PSA 59.72, QED 0.45
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ODEIJAFXYALBOH-HPMAGDRPSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 682.86, ALogP 2.88, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: UBDHHNYVNUTFEY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 421.89, ALogP 2.59, HBA 6, HBD 2, PSA 104.03, QED 0.52
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: WJIZWWMYIHVOAM-NDEPHWFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.67, ALogP 5.13, HBA 5, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: PUVIOAPORHOQCE-IRPSRAIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B
Measurement: Ki = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.7, ALogP 5.52, HBA 5, HBD 3, PSA 82.7, QED 0.29
Compound (SMILES): CC(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1
InChIKey: QBTNJNGOMGJBPT-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 8738 nM (pChEMBL 5.059999942779541)
Descriptors: MW 241.3, ALogP 2.4, HBA 4, HBD 3, PSA 93.61, QED 0.61