lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1Br)CCCC2
InChIKey: IRTXPOVWLLEEFL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.36, ALogP 3.43, HBA 7, HBD 2, PSA 88.74, QED 0.67
Compound (SMILES): O=C(OCc1ccccc1)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1)CCCC2
InChIKey: XFACVNHRKQEKLU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.54, ALogP 3.85, HBA 7, HBD 2, PSA 88.74, QED 0.56
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(F)cc3)c2)C[C@H]1C
InChIKey: HDZFNUZTCRVTGO-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C
InChIKey: XMYOENPYRITJKJ-UALAUUDGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 497.68, ALogP 5.38, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: OOVOMPCQLMFEDT-ZDUSSCGKSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in presence of substrate by UV-spectrophotometric method
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1c2ccccc2CCc2ccccc21
InChIKey: DTNUUCGDOGDUBL-NHTZSVLLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1083.21
Compound (SMILES): CC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JNMRBSLUOYEORH-LNZSLCJFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1124.27
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NXCOTRHNIBGFLM-ZYWWURNJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1126.24
Compound (SMILES): COCC1CCCN1CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: CCUWFRBLNGOQSJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 518.42, ALogP 4.67, HBA 6, HBD 2, PSA 90.28, QED 0.46
Compound (SMILES): CCCCCCCCCCCCOc1c(F)c(O)c([N+](=O)[O-])c(F)c1F
InChIKey: BFKRSGFDWOQSQH-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: In vitro inhibition of rat brain cytosol Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 6.02, HBA 4, HBD 1, PSA 72.6, QED 0.2
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c(O)c([N+](=O)[O-])c(F)c1F
InChIKey: LBMUODAREIABHC-YFVJMOTDSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: In vitro inhibition of rat brain cytosol Geranylgeranyl transferase type I
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.44, ALogP 6.52, HBA 4, HBD 1, PSA 72.6, QED 0.21
Compound (SMILES): CNC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: HJNUQOATQYFGFP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 2.11, HBA 3, HBD 5, PSA 128.84, QED 0.37
Compound (SMILES): CC(C)OC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: GDEYPAOKQJBBOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.49, ALogP 3.31, HBA 4, HBD 4, PSA 126.04, QED 0.3
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)cc1
InChIKey: FWDUNHQEFRRJAV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.09, ALogP 7.71, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): CC(=N)NCCCSC[C@H](N)C(=O)O
InChIKey: RGJDUKGVWOHYLR-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CC(=N)NCCS(=O)(=O)CCC(N)C(=O)O
InChIKey: PYEUMXNYKBZUOL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required for inhibition of neuronal Nitric Oxide Synthase in human
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP -1.21, HBA 5, HBD 4, PSA 133.34, QED 0.33
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1
InChIKey: DTSANQSRTBGPPK-DEOSSOPVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.67, ALogP 4.8, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): CC(=N)NCC[S+]([O-])CCC(N)C(=O)O
InChIKey: NNZROOPGKWVHJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP -0.88, HBA 4, HBD 4, PSA 122.26, QED 0.26
Compound (SMILES): CC(=N)NCCOCCC(N)C(=O)O
InChIKey: FKMADZQWMYNYLY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 203.24, ALogP -0.61, HBA 4, HBD 4, PSA 108.43, QED 0.25
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)NC(Cc1ccccc1)C(=O)N(C)C(C)c1ccccc1)C(C)O
InChIKey: CIZNXIPAQXGUOX-PERDHIHHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Antagonistic activity against Tachykinin receptor 3 was determined in the rat everted portal vein (RPV)
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 653.78, ALogP 3.16, HBA 7, HBD 4, PSA 149.84, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(-c3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIKey: MAXGWTGCLOXELV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 3.97, HBA 5, HBD 0, PSA 69.03, QED 0.52
Compound (SMILES): CC(=N)NCCSC[C@H](N)C(=O)O
InChIKey: KQPLTXABUXNVDD-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 205.28, ALogP -0.28, HBA 4, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AMTKNUDRCUERFP-DXRQPORESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.41, ALogP 2.76, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnnc(O)c2-c2ccccc2)cc1
InChIKey: QGBSCUCCDMTHNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 2.92, HBA 5, HBD 1, PSA 80.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2-c2ccccc2)cc1
InChIKey: ZKTVARMORRKSIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.4, ALogP 3.54, HBA 5, HBD 0, PSA 69.03, QED 0.66
Compound (SMILES): Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: SOXCONLVKYENQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 2.52, HBA 5, HBD 0, PSA 69.03, QED 0.73
Compound (SMILES): CCN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: WDBUJQKFRINDKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(=N)NCCOC[C@H](N)C(=O)O
InChIKey: JMVMEPGMGYPFIU-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 189.21, ALogP -1, HBA 4, HBD 4, PSA 108.43, QED 0.24
Compound (SMILES): CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O
InChIKey: BIQKMOUAVXIPRL-LDVJMBRRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human renin
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 521.66, ALogP 1.24, HBA 6, HBD 6, PSA 165.06, QED 0.18
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)Nc2ccccc2)[nH]c2ccccc12)Nc1ccccc1
InChIKey: MGXQRBDSSCCBIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A-431 cell membrane vesicles using copolymer of Glu/Ala/Tyr as substrate by scintillation counting method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 590.77, ALogP 8.59, HBA 4, HBD 4, PSA 89.78, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2OCC2CC2)cc1
InChIKey: FTANNSIJDUITEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.15, HBA 6, HBD 0, PSA 78.26, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(C3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: QMHLMOLMMIDGSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 3.45, HBA 5, HBD 0, PSA 69.03, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CCC3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: JFYYWMSXKJHUFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 3.92, HBA 5, HBD 0, PSA 69.03, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: NRXNITPRTPIEKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 3.53, HBA 5, HBD 0, PSA 69.03, QED 0.66
Compound (SMILES): Cc1cc(O)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: AALCLFKWJWRTAT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.7, ALogP 3.06, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Sc2ccccc2)cc1
InChIKey: KDTLJGOHMIZKCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 4.51, HBA 6, HBD 0, PSA 69.03, QED 0.43
Compound (SMILES): CC(C)Oc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O
InChIKey: CMCUIBJDJUGWQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 3.15, HBA 6, HBD 0, PSA 78.26, QED 0.64
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1
InChIKey: MJVAKULOJYYPNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 4.34, HBA 5, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 262.27, ALogP -0.79, HBA 7, HBD 4, PSA 117.42, QED 0.53
Compound (SMILES): Cc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: QUMKJDPMSLSPOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1CCN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21
InChIKey: MUNDNNLSVBKBJD-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Compound was evaluated for the ability to inhibit Glycinamide ribonucleotide formyltransferase from Lactobacillus casei cells.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.49, ALogP 0.85, HBA 9, HBD 6, PSA 191, QED 0.34
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: FELVKNQXOFEZOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 292.47, ALogP 4.2, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CC(C)=CCn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: BTVCUBHJRIGKQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.49, ALogP 4.09, HBA 5, HBD 0, PSA 69.03, QED 0.59
Compound (SMILES): CCCCc1cc(NCCC)nc(NCCC)n1
InChIKey: UYWCDBMUBBSZOJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 250.39, ALogP 3.46, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: LOCMLXSTDCXZFJ-YHELAOLJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 328.45, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3cccnc3)c(=O)c2-c2ccccc2)cc1
InChIKey: FVXJFRRMEFNCJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 3.42, HBA 6, HBD 0, PSA 81.92, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3cccs3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: VNSGKCTWIGVDCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.52, ALogP 4.23, HBA 6, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C
InChIKey: JJWITJNSXCXULM-YVUMSICPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 358.48, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CC3)c(=O)c2-c2ccccc2)cc1
InChIKey: JLROYHWJEFEGOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.39, HBA 5, HBD 0, PSA 69.03, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(Cl)cn2)cc1
InChIKey: UZSSWEJATUDXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.93, ALogP 4.2, HBA 7, HBD 0, PSA 91.15, QED 0.42
Compound (SMILES): CC(C)=CCc1c(O)ccc2ccc(=O)oc12
InChIKey: RAKJVIPCCGXHHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.26, ALogP 3.01, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: GHBCIXGRCZIPNQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat AT2 receptor
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): Nc1nc(O)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: AYDSBKMPDDZABS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase (TS) in human
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): Cc1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: MWXRUCJYTLLVFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(O)c2c1
InChIKey: VMGSYFSQLSPXQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.44, ALogP 1, HBA 9, HBD 5, PSA 191.86, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(NCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: OLNLRVHYZZQGBF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase (TS) in human
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP -0.06, HBA 9, HBD 7, PSA 199.79, QED 0.27
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C1CNc2nc(N)nc(O)c2C1
InChIKey: KXOQULHDJQKBOP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase (TS) in human
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.48, ALogP 0.28, HBA 9, HBD 6, PSA 191, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: GNMUGVNEWCZUAA-WOWYBKFKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): O=C1Nc2cc(O)c(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: GZMDZAYFVCXHFM-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in presence of substrate by UV-spectrophotometric method
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RURKEKYFHBYLDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 421.63, ALogP 4.56, HBA 4, HBD 1, PSA 29.95, QED 0.6
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
InChIKey: ZXMWHBBPOHFOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN(C)C
InChIKey: UOWGPMQNBPVXBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 272.73, ALogP 1.65, HBA 5, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): C#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LXFPKJLLIWPMEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 417.6, ALogP 3.79, HBA 4, HBD 1, PSA 29.95, QED 0.52
Compound (SMILES): COC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: PVALLOSAENRPQO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 4, PSA 126.04, QED 0.33
Compound (SMILES): N=C(N)c1ccc(CCC(CC(=O)n2cccc2)c2cccc(C(=N)N)c2)cc1
InChIKey: BUCDGKAYINVMCV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.49, ALogP 3.5, HBA 4, HBD 4, PSA 121.74, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3cccc(F)c3)n2n1
InChIKey: SADKAPNDXBMKPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.46, ALogP 3.98, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3ncnn23)cc1
InChIKey: BPMWHRGUWKLDJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): COC(=O)CC(CCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: CUWCNEISAWREFU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.45, ALogP 2.56, HBA 4, HBD 5, PSA 138.07, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC[N+]12CCC(CC1)CC2
InChIKey: CQOUHYDQTTXXBZ-UHFFFAOYSA-O
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 ~ 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 339.84, ALogP 2.72, HBA 4, HBD 1, PSA 61.55, QED 0.51
Compound (SMILES): Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: WUAOABMYANLMAG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase (TS) in human
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 468.43, ALogP 0.52, HBA 9, HBD 5, PSA 208.93, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2cccc(F)c2)cc1
InChIKey: IRGVDMLQKRCCHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.43, ALogP 3.67, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): COC(=O)CC(CCCCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: FKTIPOLHKSMAHY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.51, ALogP 3.34, HBA 4, HBD 5, PSA 138.07, QED 0.18
Compound (SMILES): COC(=O)CC(CCc1ccc(N)cc1)c1cccc(C(=N)N)c1
InChIKey: HVOVFAYWILWKPI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 3, PSA 102.19, QED 0.32
Compound (SMILES): COC(=O)CC(CCc1ccc(C(N)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: RSOOCDJHZHAFLX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.42, ALogP 2.35, HBA 4, HBD 3, PSA 119.26, QED 0.38
Compound (SMILES): CCCCCCCOC(=O)CC(=O)CBr
InChIKey: ABKZNGMXXPZCAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Concentration required to inhibit Fatty-acid amide hydrolase (FAAH) at pH 7.0
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 279.17, ALogP 2.85, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cc(OC)ccc3OC)c3c2oc2ccccc23)cc1
InChIKey: SHXQXLJFESTKDP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro antagonistic activity against endothelin A receptor in isolated rat aortic rings
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCOC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: ZGOHPVFFWMLVKD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.47, ALogP 2.92, HBA 4, HBD 4, PSA 126.04, QED 0.31
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC(C)CC(C)C1
InChIKey: BUEFUOFMOXJXAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 340.85, ALogP 3.07, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: DLPBGDZVEDZHMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 3.84, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): N=C(N)c1ccc(CCC(CC(=O)O)c2cccc(C(=N)N)c2)cc1
InChIKey: CZMBCKCIGRXHMR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 338.41, ALogP 2.45, HBA 3, HBD 5, PSA 137.04, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: SDUXPKISILVLFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.65
Compound (SMILES): COC(=O)CC(CCc1ccc(C(=O)OC)cc1)c1cccc(C(=N)N)c1
InChIKey: YJHQJYCQSFPDGI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 368.43, ALogP 3.04, HBA 5, HBD 2, PSA 102.47, QED 0.42
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccc(F)c(F)c2)cc1
InChIKey: NUWWHYSJFNQYIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.42, ALogP 3.81, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CBr
InChIKey: XYVHUTVZCCRZPW-SNVBAGLBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Concentration required to inhibit Fatty-acid amide hydrolase (FAAH) at pH 7.0
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.2, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): C=Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: NDKYEPMSJMCRHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 381.48, ALogP 4.17, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase via A2 adenosine receptor in human platelet membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1Br)CCCC2
InChIKey: YPFKFJNLCPXDDR-UHFFFAOYSA-N
Target: AMP deaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23109
Assay: Inhibition of human skeletal muscle AMPD1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.31, ALogP 2.95, HBA 6, HBD 3, PSA 99.74, QED 0.69
Compound (SMILES): CCN(c1ccc2c(c1)oc1c(-c3ccc(OC)cc3)c(C(=O)O)c(=O)n(Cc3ccccc3OC)c12)S(C)(=O)=O
InChIKey: XERXKSBDJRNRHE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro antagonistic activity against endothelin B receptor in isolated rabbit jugularis vein
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 576.63, ALogP 4.96, HBA 8, HBD 1, PSA 128.28, QED 0.26
Compound (SMILES): C[n+]1cccc(C(=O)[O-])c1
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 137.14, ALogP -1.13, HBA 2, HBD 0, PSA 44.01, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DNQSBNFCLWHHHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.38, ALogP 2.07, HBA 6, HBD 2, PSA 109.98, QED 0.7
Compound (SMILES): CCCCCCCC/C=C\CCCCOC(=O)CC(=O)CBr
InChIKey: YMKIERTYDNQXGN-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Concentration required to inhibit fatty acid amide hydrolase (FAAH) at pH 7.0
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.35, ALogP 5.36, HBA 3, HBD 0, PSA 43.37, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)CBr
InChIKey: DQNARYFGPRHNDP-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Concentration required to inhibit fatty acid amide hydrolase (FAAH) at pH 7.0
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.39, ALogP 6.99, HBA 1, HBD 0, PSA 17.07, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccccc2)cc1
InChIKey: KFYRACZHGALBMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): COC(=O)CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(C(=N)N)c1
InChIKey: GKIMFPDOQSVZBN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.58, ALogP 4.05, HBA 5, HBD 3, PSA 122.34, QED 0.24
Compound (SMILES): COC(=O)CC(CCc1ccc(NS(C)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: JRVSMBQXSSFFJC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.5, ALogP 2.62, HBA 5, HBD 3, PSA 122.34, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: QXHRGKKEMOXVOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 318.42, ALogP 2.75, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CCl
InChIKey: HUHIEWBFVDURRY-SNVBAGLBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Concentration required to inhibit fatty acid amide hydrolase (FAAH) at pH 7.0
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 248.75, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3O)nc2n(CCC)c1=O
InChIKey: RQAXETYXJICKOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 358.4, ALogP 2.09, HBA 7, HBD 2, PSA 102.14, QED 0.7
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N(C)CCN1CCCCC1
InChIKey: BAWFIQQUHZQVAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.84, ALogP 2.49, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: WUVZVUXLLQCNSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.41, ALogP 1.54, HBA 8, HBD 3, PSA 139.44, QED 0.52
Compound (SMILES): C=CC(N)=O
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 71.08, ALogP -0.34, HBA 1, HBD 1, PSA 43.09, QED 0.42
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC1
InChIKey: XEZGQZRJNWWNJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: KZZXWFMSTZOYOO-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 280.28, ALogP 2.39, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): CCCCCc1nc2ccccc2[nH]1
InChIKey: OYGJENONTDCXGW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 188.27, ALogP 3.3, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VWFLFTLWXQPVNV-SYUZYMOHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to block endothelin-1 (ET-1) stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells (AARA) expressing recombinant rat endothelin B (ETB) receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 2043.19
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12
InChIKey: CTJZWFCPUDPLME-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 11.39 nM (pChEMBL 7.940000057220459)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCCCCCCc1nc2ccccc2[nH]1
InChIKey: RJRKURJUHLRUPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 216.33, ALogP 4.08, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CCCCCCCCCCCc1nc2ccccc2[nH]1
InChIKey: GFKNPGTWLJFDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 272.44, ALogP 5.64, HBA 1, HBD 1, PSA 28.68, QED 0.56