lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@H](O)[C@@]2(C)C1CC=C(CO)[C@@H]2CO
InChIKey: SEUIOGOFKGESPD-VWVTZAMDSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: In vitro inhibition tested against Phospholipase A2 (HSF-PLA2) by monitoring hydrolysis of [3H]- arachidonic acid labeled Escherichia coli at 50 uM
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.61, ALogP 4.55, HBA 3, HBD 3, PSA 60.69, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C(C(=O)O)[C@H](C(=O)O)[C@]21C
InChIKey: IDTYXUGLDZQTGL-BSGCJEKESA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: In vitro inhibitory activity against human synovial fluid phospholipase A2 (HSF-PLA2) by monitoring hydrolysis of [3H]arachidonic acid labeled Escherichia coli
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 460.61, ALogP 5.31, HBA 4, HBD 2, PSA 100.9, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2c(c1)CCN2
InChIKey: HLQSOZOEBJQGJG-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 483.59, ALogP 2.73, HBA 7, HBD 5, PSA 119.92, QED 0.27
Compound (SMILES): COc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1
InChIKey: IXIKCENTAPEJEA-CYBMUJFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.43, ALogP 2.73, HBA 5, HBD 4, PSA 84.58, QED 0.59
Compound (SMILES): CCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MZZQELHLTLJCBM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 424.46, ALogP 3.53, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): Cc1ccc2nc(OC(C)C)c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)n2c1
InChIKey: BVIWHTOPFDFFHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.52, ALogP 4.23, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)OCC)cc3)[nH]c2n(CCC)c1=S
InChIKey: OXXVFXUYIZNIPH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.53, ALogP 3.68, HBA 8, HBD 1, PSA 91.14, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=S
InChIKey: JHVFLPCAJIBEML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 402.48, ALogP 3.21, HBA 7, HBD 2, PSA 102.14, QED 0.56
Compound (SMILES): Cc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: NLKGJZMAJPDFMS-OAHLLOKOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.42, ALogP 3.33, HBA 3, HBD 3, PSA 38.05, QED 0.73
Compound (SMILES): c1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: NRCHURHJYYUUJQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 703.12, ALogP 10.47, HBA 4, HBD 4, PSA 48.12, QED 0.04
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: UKJCQGJVQRZELJ-ABHNRTSZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 540, ALogP 2.91, HBA 5, HBD 2, PSA 112.65, QED 0.5
Compound (SMILES): CCCCCCCCc1cnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)o1
InChIKey: DFFJRFOVPUGAIZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 453.61, ALogP 6.07, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)c1
InChIKey: NSZJGTWPTVGGMS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.64, ALogP 6.69, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1
InChIKey: QHOIUYGROPIQLD-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.66, ALogP 7.08, HBA 3, HBD 1, PSA 49.41, QED 0.31
Compound (SMILES): Nc1nc(O)c([N+](=O)[O-])c(NCCCCc2ccccc2)n1
InChIKey: DQSDPYPOIYKMRA-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 303.32, ALogP 2.11, HBA 7, HBD 3, PSA 127.2, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1)C(=O)O
InChIKey: IPZVKZRBOSROBN-YPMHNXCESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by fluorescence plate reader analysis in presence of FPP
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.5, ALogP 1.29, HBA 6, HBD 5, PSA 104.45, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: LCPYQJIKPJDLLB-UWVGGRQHSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.34, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccccn2)C(=O)NO)cc1
InChIKey: OCZWPOBLLXIGHH-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 556.6, ALogP 1.98, HBA 9, HBD 3, PSA 156.39, QED 0.22
Compound (SMILES): CC(C)COc1nc2ccc(C(C)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HYRGSPBDQNVQAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.57, ALogP 4.22, HBA 8, HBD 2, PSA 118.29, QED 0.33
Compound (SMILES): CC(C)Oc1nc2ccc(C(=O)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QKOFEJWFWQJZCB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 482.5, ALogP 3.62, HBA 8, HBD 2, PSA 135.36, QED 0.36
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: KRNYOVHEKOBTEF-YUMQZZPRSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 216.28, ALogP 0.2, HBA 3, HBD 3, PSA 92.42, QED 0.61
Compound (SMILES): OCCc1ccc(O)cc1
InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using ISG15-Rh as substrate
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 138.17, ALogP 0.93, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: GBIQVNLCEXSBPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.9, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIWBNDJPFOYQKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.64, ALogP 4.69, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CC1
InChIKey: RHBKARCWDMDZOJ-YARKZXGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.5, ALogP 3.81, HBA 4, HBD 1, PSA 42.15, QED 0.91
Compound (SMILES): Nc1nc2cc3c(cc2s1)C(=O)[C@@H]1C2CCCC[C@]32CCN1CC1CCC1
InChIKey: TWEQNWYNTADICN-ORDHDVHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.55, ALogP 4.38, HBA 5, HBD 1, PSA 59.22, QED 0.84
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c([N+](=O)[O-])cc12
InChIKey: KJSLXXZBGFZOAH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 283.24, ALogP 3.07, HBA 5, HBD 1, PSA 93.58, QED 0.58
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)C(C)C)C(=O)C(F)(F)F
InChIKey: YZJNIBMFQGQPMD-ABHNRTSZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 557.52, ALogP 2.1, HBA 6, HBD 4, PSA 170.18, QED 0.34
Compound (SMILES): CCCCCCc1ccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)nc1
InChIKey: KZUJCSPPJKPBDV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.59, ALogP 5.7, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: KCUNTYMNJVXYKZ-JTQLQIEISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) by isothermal calorimetry
Measurement: Kd = 570000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 218.26, ALogP 1.21, HBA 3, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCCCCc2ccccc2)n1
InChIKey: LBRALNUQXRSPMK-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.38, ALogP 3.38, HBA 7, HBD 3, PSA 113.49, QED 0.48
Compound (SMILES): N#Cc1c(N)cccc1Sc1cccc(F)c1
InChIKey: ZJXCBXBCZFLMTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 244.29, ALogP 3.43, HBA 3, HBD 1, PSA 49.81, QED 0.82
Compound (SMILES): Cc1ccccc1[S+]([O-])c1cccc(N)c1C#N
InChIKey: KKORPTDYKFQNQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 256.33, ALogP 2.62, HBA 3, HBD 1, PSA 72.87, QED 0.66
Compound (SMILES): CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1
InChIKey: QOXWNWQGQNMZLR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.61, ALogP 6.3, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)n1
InChIKey: KJBYOLPMFLIWTF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 461.63, ALogP 6.09, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: MFYRCDPCSJZMAX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.65, ALogP 6.48, HBA 4, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: WBTMIQSFAXDMPJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.59, ALogP 5.7, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIKey: ICTCYSPYLQCZRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 367.45, ALogP 3.63, HBA 4, HBD 1, PSA 75.48, QED 0.6
Compound (SMILES): CNCCC/N=c1\ccn(Cc2cccc(Cl)c2)c2cc(Cl)ccc12
InChIKey: JJZHULZRHTWHED-LYBHJNIJSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.32, ALogP 4.51, HBA 3, HBD 1, PSA 29.32, QED 0.63
Compound (SMILES): O=C(O)CC/N=c1\ccn(Cc2ccccc2Cl)c2cc(Cl)ccc12
InChIKey: JDVAMNHLQQNHRF-OQKWZONESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.25, ALogP 4.37, HBA 3, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1OC
InChIKey: RSVOYEVOHLPJFX-GQOXECLESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 529.56, ALogP 2.72, HBA 6, HBD 2, PSA 114.04, QED 0.48
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccccn1
InChIKey: PYZZBLJGHARYSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2ccccc2)cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: JXZPABCPJFWXOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.74, ALogP 6.61, HBA 4, HBD 0, PSA 57.69, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1cc2ccccc2cc1C(=O)O)C(C)C)C(=O)C(F)(F)F
InChIKey: CVUDNNJNQVCWJK-HRTMPFAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 563.57, ALogP 3.56, HBA 5, HBD 3, PSA 132.88, QED 0.43
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MWZPENIJLUWBSY-VIFPVBQESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 195.22, ALogP 0.43, HBA 4, HBD 2, PSA 72.55, QED 0.69
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: FSNNWMONNMKYTQ-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 704.75, ALogP 1.03, HBA 9, HBD 6, PSA 253.65, QED 0.09
Compound (SMILES): CCSCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O
InChIKey: FHVZPHJYSOAMGV-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 686.78, ALogP 2.74, HBA 8, HBD 6, PSA 219.51, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: WGRDTCQSCXOTES-YTFOTSKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.65, ALogP 0.24, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCCCc2ccccc2)n1
InChIKey: RMSGGIJZXSXFNM-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 301.35, ALogP 2.99, HBA 7, HBD 3, PSA 113.49, QED 0.51
Compound (SMILES): CCCOc1nc2cc(C)ccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CVJJMUKWKGZPQT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.52, ALogP 4.23, HBA 7, HBD 1, PSA 98.06, QED 0.4
Compound (SMILES): N#Cc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1
InChIKey: VHBGOQLPTUPNAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 283.31, ALogP 1.84, HBA 5, HBD 1, PSA 107.74, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1
InChIKey: XVRBDAQPJMZOLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.95, ALogP 3.84, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCCCC2
InChIKey: WMCUHWFIGJEXHZ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.45, ALogP 4.94, HBA 3, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): COc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: HKMJCOCCPVLYPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCc4ccccc4C3)c2c1
InChIKey: WSGRDMKTLROTNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 308.4, ALogP 4.3, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): N#Cc1c(N)cccc1[S+]([O-])c1cccc(Br)c1
InChIKey: JNNOSSLVLGASPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 321.2, ALogP 3.07, HBA 3, HBD 1, PSA 72.87, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: IHZVFZOUXUNSPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.27, ALogP 2.34, HBA 6, HBD 0, PSA 120.42, QED 0.63
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: LPKNFNOARGPNJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 336.48, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: RHYFMOCFCFUTNH-GZNVFMSSSA-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 ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 688.76, ALogP 4.11, HBA 5, HBD 6, PSA 187.92, QED 0.16
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)CCc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: RSAQUCMMMUZTEG-LJAQVGFWSA-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 ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 650.71, ALogP 3.38, HBA 5, HBD 6, PSA 187.92, QED 0.11
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: LBUZYNYSEBMSDQ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 737.75, ALogP 1.56, HBA 7, HBD 8, PSA 254.32, QED 0.06
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: UHIXWHUVLCAJQL-MPBGBICISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole-cell patch clamp assay
Measurement: IC50 = 34860 nM (pChEMBL 4.460000038146973)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2
InChIKey: YKJXQZGJGDTEOC-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.38, ALogP 4.16, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): COc1cccc2c1CN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2
InChIKey: XBBDUHCKEUBCPR-BGYRXZFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-XGAFWQRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): Cc1cc(Br)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: MRFNXYCMJVBPGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.23, ALogP 3.04, HBA 4, HBD 1, PSA 83.95, QED 0.84
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: PZWWWGPTXCTXOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.31, ALogP 1.84, HBA 5, HBD 1, PSA 107.74, QED 0.85
Compound (SMILES): N#Cc1c(N)cccc1Sc1cccc(Br)c1
InChIKey: DAHSRCREKZVLOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.2, ALogP 4.05, HBA 3, HBD 1, PSA 49.81, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: HGXXCXYZYAEABN-ABHNRTSZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 514.5, ALogP 2.61, HBA 6, HBD 2, PSA 138.72, QED 0.38
Compound (SMILES): COc1cccc2c1CN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2
InChIKey: XBBDUHCKEUBCPR-MXVIHJGJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NCCN(C)C)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: FLXYSONLKOMQTB-HRTMPFAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 583.65, ALogP 2, HBA 6, HBD 3, PSA 127.92, QED 0.35
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)cc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)c1
InChIKey: GSKCQCFDKCCBAA-HRTMPFAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.58, ALogP 2.55, HBA 8, HBD 2, PSA 148.18, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1
InChIKey: BXUZSSMBXUJMTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 440.98, ALogP 3.79, HBA 4, HBD 1, PSA 55.89, QED 0.74
Compound (SMILES): COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: UPMTXQBFGGSRSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.49, ALogP 4.24, HBA 5, HBD 0, PSA 37.71, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FQWOVOUOBXKDGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.48, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: CVWBFIINJBGFEV-KDRZKQOXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 518.47, ALogP 0.78, HBA 12, HBD 6, PSA 192.44, QED 0.16
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): FC(F)(F)C(Cl)Br
InChIKey: BCQZXOMGPXTTIC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.38, ALogP 2.51, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)/C=C/c1ccc(C(=O)O)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: ZONOMOGNJCYCIE-MTKVZIOSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 539.55, ALogP 2.8, HBA 5, HBD 3, PSA 132.88, QED 0.39
Compound (SMILES): CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)CCCCC1
InChIKey: HJIZDANVSDOPSF-QFIPXVFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.59, ALogP 5.09, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-RVWIWJKTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2
InChIKey: NJOFHKOATSZZIA-XUTJKUGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): Nc1cccc(N2CCN(CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1
InChIKey: NSYVUZNCNUARQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.94, ALogP 3.41, HBA 4, HBD 1, PSA 52.81, QED 0.78
Compound (SMILES): N#Cc1ccccc1Sc1cccc(N)c1C#N
InChIKey: HZXBXUYNSPXXOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 251.31, ALogP 3.16, HBA 4, HBD 1, PSA 73.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2
InChIKey: NJOFHKOATSZZIA-TYKWCNGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FWEULTNOPCGTTA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.93, ALogP 3.88, HBA 5, HBD 0, PSA 37.71, QED 0.62
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccc(OC)cc2)c2cc(Cl)ccc12
InChIKey: VDAFVZGWQWRKRX-YYDJUVGSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 382.94, ALogP 5.83, HBA 3, HBD 0, PSA 26.52, QED 0.45
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2c(F)cccc12
InChIKey: OAODRMULJIORIK-HIXSDJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.87, ALogP 5.57, HBA 2, HBD 0, PSA 17.29, QED 0.51
Compound (SMILES): CCN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIKey: PAVSPZQGQAPNNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 504.7, ALogP 5.42, HBA 4, HBD 0, PSA 57.69, QED 0.37
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIKey: PHAJWHZJGVUZRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.67, ALogP 5.03, HBA 4, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): COc1ccc(Sc2cccc(N)c2C#N)cc1
InChIKey: YQJXGFCLYVGNMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 256.33, ALogP 3.3, HBA 4, HBD 1, PSA 59.04, QED 0.86
Compound (SMILES): CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2cccc(Oc3ccccc3)c2)CCCCC1
InChIKey: WXDZEUBONDHNTB-VWLOTQADSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.61, ALogP 6.06, HBA 4, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](NCCc4ccccc4)CC3)c2c1
InChIKey: GMOSPGFRDPBEEZ-BGYRXZFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 343.47, ALogP 4.9, HBA 2, HBD 2, PSA 51.61, QED 0.69
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc([N+](=O)[O-])cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: WHXGPRFBRYTMKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 576.56, ALogP 2.97, HBA 7, HBD 4, PSA 196.25, QED 0.15
Compound (SMILES): OC(CCC(c1ccc(F)cn1)N1CCNCC1)c1ccc(F)cc1
InChIKey: IOPIWMPVPDPOMM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.41, ALogP 2.82, HBA 4, HBD 2, PSA 48.39, QED 0.84
Compound (SMILES): CCCN1CC[C@@H]2CCC[C@@H](C(=O)OCc3ccccc3)N2C1=O
InChIKey: QLGXDYAYRWZPAM-IRXDYDNUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 330.43, ALogP 3.19, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cccc2c1CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: YQSJTZPMJWLLSZ-KESTWPANSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): COc1cccc2c1CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: YQSJTZPMJWLLSZ-PUZFROQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): CCOC(=O)/C=C/OC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: PGBFTXJCODVMGD-BWLFODOESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibitory concentration was evaluated for Irreversible Inhibition of Schistosoma mansoni Legumain
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.5, ALogP -0.16, HBA 9, HBD 4, PSA 195.46, QED 0.1
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)c1cccc(N)c1C#N
InChIKey: QVEQBYNJIDMTHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.31, ALogP 1.84, HBA 5, HBD 1, PSA 107.74, QED 0.85
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
InChIKey: WSTYNZDAOAEEKG-GWJSGULQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 420.59, ALogP 6.42, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2)c2ccc(OC)cc12
InChIKey: AKTUPZSAOZHNRV-ZNTNEXAZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 348.49, ALogP 5.18, HBA 3, HBD 0, PSA 26.52, QED 0.52
Compound (SMILES): N#Cc1c(N)cccc1Sc1ccccc1Br
InChIKey: TYVSIBLWPNXSHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 305.2, ALogP 4.05, HBA 3, HBD 1, PSA 49.81, QED 0.85
Compound (SMILES): N#Cc1cccc(Sc2cccc(N)c2C#N)c1
InChIKey: LZFWQHZSIBNMAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.31, ALogP 3.16, HBA 4, HBD 1, PSA 73.6, QED 0.83
Compound (SMILES): CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIKey: ULQISTXYYBZJSJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 300.48, ALogP 5.3, HBA 2, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2CCCN2c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1
InChIKey: IQVVEDLLOSLEGY-KZOIKXMBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro binding affinity against Bradykinin receptor B2
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 563.7, ALogP 5.89, HBA 6, HBD 2, PSA 96.45, QED 0.25
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-TYKWCNGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): C=CCN1CCC2c3cc(O)ccc3CC23C(C)C13
InChIKey: OREYTIGFJNSZAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes (high)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.36, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C)C(=O)C(F)(F)F
InChIKey: AKJRRLFLBSQGQZ-HDWNGQBPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 595.51, ALogP 2.95, HBA 5, HBD 2, PSA 112.65, QED 0.26