lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(O)(Cc1c[nH]cn1)P(=O)(O)O
InChIKey: QJYHEVLLGQDDSN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1.102 nM (pChEMBL 8.960000038146973)
Descriptors: MW 272.09, ALogP -1.05, HBA 4, HBD 6, PSA 163.97, QED 0.38
Compound (SMILES): COCCOc1cc(Cl)cnc1N=C(N)N
InChIKey: SHCRSCFYXNIDRR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 244.68, ALogP 0.67, HBA 4, HBD 2, PSA 95.75, QED 0.45
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/c1cccc(C(=O)O)c1
InChIKey: SOQIBKKMTTVYPH-SNAWJCMRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.75, ALogP 2.91, HBA 3, HBD 4, PSA 112.09, QED 0.51
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/c1ccc2c(c1)OCO2
InChIKey: XHASJBWDTDCABE-HNQUOIGGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.75, ALogP 2.94, HBA 4, HBD 3, PSA 93.25, QED 0.6
Compound (SMILES): CCCCCCCCC[n+]1cccc(C)c1.[I-]
InChIKey: JXCFISDWDCHGMY-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain membranes
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 220.38, ALogP 4.03, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIKey: YZHIXLCGPOTQNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required against wild type HIV-1 reverse transcriptase
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.86, ALogP 5.37, HBA 3, HBD 1, PSA 34.4, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2cc(Cl)cnc2N=C(N)N)cc1
InChIKey: JUNFWXCLWIBPME-GORDUTHDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.77, ALogP 2.82, HBA 3, HBD 2, PSA 86.52, QED 0.67
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/c1ccccn1
InChIKey: JQBJIMOQPQYBAD-SNAWJCMRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.73, ALogP 2.61, HBA 3, HBD 3, PSA 87.68, QED 0.59
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1Oc1ccccc1
InChIKey: TVGAHJUHWJPRAW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 262.7, ALogP 2.83, HBA 3, HBD 3, PSA 84.02, QED 0.59
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1ccccc1Cl
InChIKey: NXUSIYJXPBRFJT-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 292.75, ALogP 2.63, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1
InChIKey: RDGYQSLTDBICQU-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 272.33, ALogP 2.28, HBA 4, HBD 1, PSA 83.95, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=S
InChIKey: ANEUXSXXVOAESW-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 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.62, ALogP 2.8, HBA 8, HBD 2, PSA 97.18, QED 0.42
Compound (SMILES): CCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: YNDKGDUUHXQIGS-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 436.58, ALogP 5.09, HBA 5, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1
InChIKey: UBEDCHWEFAXZEN-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 467.66, ALogP 6.15, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): CCC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChIKey: ODVPKSLIYNODOK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VFLFYDXGZMGUAF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.3
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2o1
InChIKey: AOSGZNKQWXSFGB-QORCZRPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.66, ALogP 3.72, HBA 6, HBD 5, PSA 140.48, QED 0.24
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2cn1
InChIKey: OIAJUAFTHLOOTI-VNNZRSTGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.69, ALogP 3.52, HBA 6, HBD 5, PSA 140.23, QED 0.24
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: YYFIOZFPUHACEI-XLIKFSOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.72, ALogP 2.37, HBA 6, HBD 6, PSA 139.37, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: HKDXJYGPVQWRKA-YTPRCTGXSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Compound was tested to Inhibit [125I]-Growth hormone-releasing factor in rat adenopituitary homogenates
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 3515.12
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OKJBHYFBFWBWSS-TVEITAAYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1145.4
Compound (SMILES): O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O
InChIKey: JPVMIOWESIQIGB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.16, ALogP 1.29, HBA 4, HBD 5, PSA 139.98, QED 0.53
Compound (SMILES): CC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChIKey: QXOMXPKFXOHUSM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 247.12, ALogP -0.13, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/C1CCCCC1
InChIKey: RMQJGPIZEQLBOX-VOTSOKGWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 278.79, ALogP 3.63, HBA 2, HBD 3, PSA 74.79, QED 0.58
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/c1ccccc1
InChIKey: ILNYPYUHTVIYGC-VOTSOKGWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 272.74, ALogP 3.21, HBA 2, HBD 3, PSA 74.79, QED 0.59
Compound (SMILES): CCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: QGLGFSYSGKZIMF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.11, ALogP 0.18, HBA 3, HBD 5, PSA 135.29, QED 0.44
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1C#Cc1ccccc1
InChIKey: URZFWJHNFFQSIT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.72, ALogP 2.44, HBA 2, HBD 3, PSA 74.79, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVRPESWOSNFUCJ-LKTVYLICSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Biological activity was measured against Angiotensin I converting enzyme
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.39, ALogP 1.65, HBA 3, HBD 4, PSA 108.21, QED 0.62
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCS(=O)(=O)CC2)c1C
InChIKey: VVRQROUJOMLDKY-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.54, ALogP 3.18, HBA 5, HBD 1, PSA 89.54, QED 0.74
Compound (SMILES): CCC(C)C(S)CC(Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GCAAQVSJZSXZDY-HTUXVTFRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.58, ALogP 4.1, HBA 4, HBD 4, PSA 86.63, QED 0.41
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](/C=C/C(=O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: LLGSEXKROFVKFM-OZNPVROVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.5, ALogP 3.45, HBA 5, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: SKAIYDIZVHALMK-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 469.68, ALogP 6.54, HBA 5, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): COc1ccccc1CNCc1ccc(CNCCCCCCCCCCCCNCc2ccc(CNCc3ccccc3OC)cc2)cc1
InChIKey: WBGAUAWHOHYUQX-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 679.01, ALogP 9.06, HBA 6, HBD 4, PSA 66.58, QED 0.05
Compound (SMILES): COc1ccccc1CN(C)CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(C)Cc1ccccc1OC
InChIKey: RQNRPAGKWYZNAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria
Measurement: Kd = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 639.03, ALogP 8.59, HBA 6, HBD 0, PSA 31.42, QED 0.08
Compound (SMILES): CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: RUPZRJCPTQGQRU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 42830 nM (pChEMBL 4.369999885559082)
Descriptors: MW 234.08, ALogP -0.21, HBA 3, HBD 5, PSA 135.29, QED 0.42
Compound (SMILES): Cc1cc(C)nc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: MISHIOYEBLOUTF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against Leishmania major Farnesyl-diphosphatesynthase (FPP synthase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.16, ALogP 0.75, HBA 4, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1OCc1ccccc1
InChIKey: QFMQBESVMHZLLJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 276.73, ALogP 2.62, HBA 3, HBD 3, PSA 84.02, QED 0.59
Compound (SMILES): CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: LACBURUYQJYAPW-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 317.26, ALogP 1.97, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): CCCCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: QRUSMKZYPLUSKQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 303.23, ALogP 1.58, HBA 3, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
InChIKey: VWHGTYCRDRBSFI-ZETCQYMHSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 245.28, ALogP -1.32, HBA 4, HBD 4, PSA 121.52, QED 0.44
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCSCC2)c1C
InChIKey: KDJYQHKQLPMHPG-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.54, ALogP 4.5, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CC(=N)N1CCC(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)C1
InChIKey: KTJRHEDUTSBJEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.41, ALogP 3.19, HBA 5, HBD 3, PSA 108.31, QED 0.54
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XBGGUPMXALFZOT-VIFPVBQESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.24, ALogP -0.54, HBA 4, HBD 4, PSA 112.65, QED 0.55
Compound (SMILES): NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: AJHCSUXXECOXOY-NSHDSACASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Biological activity was measured against Angiotensin I converting enzyme
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 261.28, ALogP 0.24, HBA 3, HBD 4, PSA 108.21, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: ZXAJNDWFQLRHQS-DYFCVHNVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.52, ALogP 3.68, HBA 5, HBD 2, PSA 100.9, QED 0.54
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)CC(S)Cc1ccccc1)C(=O)O
InChIKey: WTOUTMLLIMSOGX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.5, ALogP 3.37, HBA 3, HBD 3, PSA 66.4, QED 0.59
Compound (SMILES): Cc1ccc2nc(OCC(C)C)c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)n2c1
InChIKey: FUUQBCXGSJUNAU-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 466.55, ALogP 4.48, HBA 7, HBD 1, PSA 98.06, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc2nc(OC(C)C)c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)n2c1
InChIKey: NZFGVEQFJYCDIJ-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 510.55, ALogP 4.1, HBA 9, HBD 1, PSA 124.36, QED 0.31
Compound (SMILES): N#Cc1c(N)cccc1Sc1cc(Cl)ccc1Cl
InChIKey: LBFBNYQFFVTEOH-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.19, ALogP 4.6, HBA 3, HBD 1, PSA 49.81, QED 0.82
Compound (SMILES): COc1ccc([S+]([O-])c2cccc(N)c2C#N)cc1
InChIKey: AATAIRNDADQFCI-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.33, ALogP 2.32, HBA 4, HBD 1, PSA 82.1, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(CCCCNC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)cc3)[nH]c2n(CCC)c1=S
InChIKey: URFXRYRHOGYQFG-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 806.99, ALogP 5.34, HBA 12, HBD 5, PSA 199.7, QED 0.06
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(CCCCNC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: STKWCQQXXBFPHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to A1 receptors in rat cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 790.92, ALogP 3.97, HBA 12, HBD 5, PSA 216.77, QED 0.08
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: GVHAKJDMTSSDKK-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): c1cc(CN2CCCCC2)ccc1CN1CCCCC1
InChIKey: KMCXFMWYRJPFTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.44, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: HHKXZDZBTVMTQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.45, ALogP 3.63, HBA 4, HBD 1, PSA 75.48, QED 0.6
Compound (SMILES): CCN(CC)CC/N=c1\ccn(Cc2ccccc2Cl)c2cc(Cl)ccc12
InChIKey: JMXHPZMYVMZULW-NJNXFGOHSA-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 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.37, ALogP 5.24, HBA 3, HBD 0, PSA 20.53, QED 0.53
Compound (SMILES): N#Cc1c(N)cccc1Sc1ccc(Cl)cc1
InChIKey: GYICYNRXLTUTRB-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 260.75, ALogP 3.95, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): N#Cc1c(N)cccc1Sc1ccccc1Cl
InChIKey: ICAGMNDXSMYTTM-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 260.75, ALogP 3.95, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): CCc1c(OC)cccc1C(=O)NC1(C(=O)c2cc(C)cc(C)c2)CCCCC1
InChIKey: CNNCQHZKPJFYFD-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 393.53, ALogP 5.19, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=c1cc(C(c2ccccc2)c2ccccc2)oc2cc(O)ccc12
InChIKey: VVMXRAGTHNZYRJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.37, ALogP 4.68, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): O=c1cc(CCCc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: SJQSWVDGMXATNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 29350 nM (pChEMBL 4.53000020980835)
Descriptors: MW 296.32, ALogP 3.38, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCN(C)CC2)c1F
InChIKey: JFABBKYOADGDSS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.4, ALogP 2.5, HBA 5, HBD 2, PSA 78.47, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccccc12
InChIKey: ZHXIMGYEMBZGOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)CCC(=O)NS(=O)(=O)c1cccc2ccccc12)C(C)C)C(=O)C(F)(F)F
InChIKey: QZUSWMYUPDEUBV-FNEQHPHYSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 654.71, ALogP 2.83, HBA 7, HBD 3, PSA 158.82, QED 0.32
Compound (SMILES): Sc1nccn1Cc1ccco1
InChIKey: NRZMYAMJWLAEEH-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 180.23, ALogP 1.81, HBA 4, HBD 1, PSA 30.96, QED 0.71
Compound (SMILES): Cc1cccc(C)c1N1CCN(c2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)CC1
InChIKey: NEIZOKBCYFXBKJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.52, ALogP 4.69, HBA 5, HBD 2, PSA 78.47, QED 0.43
Compound (SMILES): Cc1c(F)c(NCCN(C)C)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: OLRYMYFTAHTBMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.39, ALogP 2.72, HBA 5, HBD 3, PSA 87.26, QED 0.53
Compound (SMILES): CCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: WVZFFIZCUQZVND-DYTRJAOYSA-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 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.83, ALogP 4.65, HBA 2, HBD 0, PSA 17.29, QED 0.67
Compound (SMILES): CCCOc1nc2c(C)cccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HQCQGVLMNNBKLV-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 0.4
Compound (SMILES): N#Cc1c(N)cccc1Sc1cccc(Cl)c1
InChIKey: IQGAOZOACGWEAI-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.75, ALogP 3.95, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): Cc1cccc([S+]([O-])c2cccc(N)c2C#N)c1
InChIKey: VIFDNSNSPURBMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 2.62, HBA 3, HBD 1, PSA 72.87, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C)CCN(C)C)cc3)[nH]c2n(CCC)c1=S
InChIKey: XEWWHYCQLIOGFD-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 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 486.64, ALogP 3.14, HBA 8, HBD 1, PSA 88.39, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)cc1
InChIKey: MPAAOUUFYCEANT-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.5, ALogP 5.18, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCc1c(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)ccc2c1OCCO2
InChIKey: PXZUFZXCCVLGIP-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.54, ALogP 4.95, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)OCO4)CCCCC2)c1
InChIKey: FEUFKYIMDJWZJV-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.48, ALogP 4.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): C[N+](C)(C)CCC/N=c1\ccn(Cc2ccccc2Cl)c2cc(Cl)ccc12
InChIKey: GYLQHGPPUSVVST-NJNXFGOHSA-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 403.38, ALogP 4.99, HBA 2, HBD 0, PSA 17.29, QED 0.41
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C2CCCCC2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: RRGYQZSBDNWDJM-WSXWNZDHSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 680.75, ALogP 3.18, HBA 7, HBD 6, PSA 219.51, QED 0.11
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: OUSQUOSIODLPFL-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 687.75, ALogP 2.24, HBA 7, HBD 6, PSA 225.3, QED 0.09
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: LENUCMQPYJPVKQ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 541.56, ALogP 2.11, HBA 6, HBD 5, PSA 190.41, QED 0.19
Compound (SMILES): O=c1c(Cc2ccccc2)c(Cc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: IXNQRWRQSPFVDY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.39, ALogP 4.39, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCC1
InChIKey: VNBJOIRXRVRQQF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): c1ccc(CNCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SVPDZFOPOCYJGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 308.47, ALogP 4.08, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCN(c3ccco3)CC2)c1F
InChIKey: FHRKDBKFCJZHHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.43, ALogP 3.66, HBA 6, HBD 2, PSA 91.61, QED 0.49
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: QCZNJMNZZBRTHD-BSYVCWPDSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human voltage-gated sodium channel subunit alpha Nav1.2 expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 338.88, ALogP 5.43, HBA 2, HBD 0, PSA 17.29, QED 0.53
Compound (SMILES): CCCCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: MRYWVTPIIODRFZ-WNAAXNPUSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.96, ALogP 6.6, HBA 2, HBD 0, PSA 17.29, QED 0.37
Compound (SMILES): Sc1nccn1Cc1ccc(Cl)s1
InChIKey: HUBGMTPUQDQWMK-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.75, ALogP 2.94, HBA 4, HBD 1, PSA 17.82, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(c2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)C1
InChIKey: FHPCCRAETPUFNV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.44, ALogP 3.52, HBA 6, HBD 2, PSA 101.53, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCN(CC(=O)N3CCOCC3)CC2)c1F
InChIKey: MGPQKMLCRPUMJG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.51, ALogP 1.73, HBA 7, HBD 2, PSA 108.01, QED 0.48
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-AXPXABNXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): N=C(N)c1cccc(COc2ccccc2)c1
InChIKey: RZNBPLWRIVTCIZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 226.28, ALogP 2.55, HBA 2, HBD 2, PSA 59.1, QED 0.62
Compound (SMILES): N#Cc1c(N)cccc1Sc1cccc(C(F)(F)F)c1
InChIKey: UUJOBWGNKWEIMI-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.3, ALogP 4.31, HBA 3, HBD 1, PSA 49.81, QED 0.84
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(O)c2)CC1
InChIKey: DAUKPFYJVCXSLW-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.5, ALogP 2.89, HBA 5, HBD 1, PSA 56.25, QED 0.82
Compound (SMILES): CCc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: AXOUSXBEKHBGLU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.46, ALogP 2.39, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4cccs4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YATCVNSFEYKJQG-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 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 552.66, ALogP 2.29, HBA 9, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1Cc1ccccc1
InChIKey: XMOANPKYGGTYSQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 343.41, ALogP 2.96, HBA 5, HBD 2, PSA 98.22, QED 0.69
Compound (SMILES): O=c1cc(Cc2ccc3ccccc3c2)oc2cc(O)ccc12
InChIKey: MXGWWAMHGGJQPX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 22270 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.33, ALogP 4.24, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=C(c1ccccc1)N(CCC1CCN(Cc2ccccc2)CC1)Cc1ccccc1
InChIKey: VFIHDJRABVIPMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.58, ALogP 5.63, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1
InChIKey: YSCDXWIZUUJPRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.51, ALogP 4.45, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(C)C/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: UXJPLWLYGQQOBD-ZBJSNUHESA-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 324.86, ALogP 4.9, HBA 2, HBD 0, PSA 17.29, QED 0.65
Compound (SMILES): Clc1ccc(/N=c2\ccn(Cc3ccccc3Cl)c3cc(Cl)ccc23)c(Cl)c1
InChIKey: PAKNNKHWZPSIOR-NHFJDJAPSA-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 448.18, ALogP 7.54, HBA 2, HBD 0, PSA 17.29, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIKey: XQAMVCHQGHAELT-FKBYEOEOSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 632.63, ALogP 2.81, HBA 6, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): COc1cc(C)cc(Sc2cccc(N)c2C#N)c1
InChIKey: RIZVXTYEBQZFCK-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 270.36, ALogP 3.61, HBA 4, HBD 1, PSA 59.04, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(Sc2cccc(N)c2C#N)c1
InChIKey: LMMUPACTDKUSNL-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 274.78, ALogP 4.25, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: MVVUSQBULJGSFJ-VHYCJAOWSA-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 561.6, ALogP 4.5, HBA 5, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(N)c2)CC1
InChIKey: DFFISGLDFRQJMG-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.52, ALogP 2.77, HBA 5, HBD 1, PSA 62.04, QED 0.76
Compound (SMILES): Cc1[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)c1C
InChIKey: NJLNPETVWRAQNN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 440.47, ALogP 2.31, HBA 6, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): CCc1c(NS(=O)(=O)c2ccc(N)cc2)noc1C
InChIKey: MRJZMMGRFKTNCG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.34, ALogP 1.93, HBA 5, HBD 2, PSA 98.22, QED 0.83
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1Cl
InChIKey: QHJMPDJENMIZNK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 287.73, ALogP 2.02, HBA 5, HBD 2, PSA 98.22, QED 0.84
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCOCC2)c1C
InChIKey: IUSJUOIJXMWVAF-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.47, ALogP 3.78, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Clc1ccc2/c(=N/C34CC5CC(CC(C5)C3)C4)ccn(Cc3ccccc3)c2c1
InChIKey: IVKAYXWXXKNJSM-ZZIIXHQDSA-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 402.97, ALogP 6.21, HBA 2, HBD 0, PSA 17.29, QED 0.49
Compound (SMILES): CC(C)CCCC(C)/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: MVLUFSGXUMAUTD-WNAAXNPUSA-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 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.96, ALogP 6.46, HBA 2, HBD 0, PSA 17.29, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)C(F)(F)F
InChIKey: DNOTVFIHOOSWKH-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 519.56, ALogP 3.86, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): Sc1nccn1CCc1cccs1
InChIKey: CQGVAZZNWNPZBE-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 114.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 210.33, ALogP 2.48, HBA 4, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: JPUSLOYSONCXPC-ACBHZAAOSA-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 527.54, ALogP 2.49, HBA 6, HBD 2, PSA 121.88, QED 0.48
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: TZZGTNZBLPCBIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.95, ALogP 3.84, HBA 4, HBD 0, PSA 36.02, QED 0.72