lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl
InChIKey: WOUBHHLWOZLESX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.8, ALogP 5.53, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): CC1=C(CCCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: BARLGZYLZXBZPK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.27, ALogP 2.34, HBA 4, HBD 2, PSA 91.67, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-XFUHGIIQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human Growth hormone secretagogue receptor type I (GSH1a) expressed in COS-7 cells
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: FKZFOVJQJIMDRL-FHUIQSEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human Growth hormone secretagogue receptor type I (GSH1a) expressed in COS-7 cells
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 3468.04
Compound (SMILES): CC1=C(CCC(=O)NCCCNCCCNC(=O)CCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: LUCPZCQVXJBFQE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 583.69, ALogP 3.94, HBA 7, HBD 3, PSA 138.51, QED 0.29
Compound (SMILES): CC1=C(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O
InChIKey: ZFJHBOQPLRETQA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 652.79, ALogP 3.97, HBA 8, HBD 2, PSA 132.96, QED 0.29
Compound (SMILES): CC1=C(CCC(=O)NCCCCNCCCNC(=O)CCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: IPZWSAHLJQLDLK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 597.71, ALogP 4.33, HBA 7, HBD 3, PSA 138.51, QED 0.26
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](COC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: PEIIVGUQLWYUBO-JWZQQOIUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 613.76, ALogP 4.79, HBA 5, HBD 4, PSA 137.59, QED 0.2
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cccc(-c4cccc(C(=N)N)c4)c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: GTNDJRULFMZIBE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 563.68, ALogP 3.9, HBA 6, HBD 4, PSA 160.87, QED 0.21
Compound (SMILES): CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: MOWGEQXIGWIIOA-SOZRXOLWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human kidney renin
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 789.93, ALogP -0.61, HBA 12, HBD 8, PSA 250.35, QED 0.09
Compound (SMILES): CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: SEGJVTDZQVOHPV-BGYFKOBFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human kidney renin
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 680.86, ALogP 0.4, HBA 10, HBD 8, PSA 222.17, QED 0.11
Compound (SMILES): CC1=C(CCCCCC(=O)NCCCNCCCNC(=O)CCCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: OASOGXTYMQCQFH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 699.84, ALogP 5.69, HBA 9, HBD 5, PSA 178.97, QED 0.11
Compound (SMILES): CC1CCN(CC[C@@H](C)C(C)S(=O)(=O)c2ccc(Br)c(Br)c2)CC1
InChIKey: LOCLINPOLCLDES-GICMACPYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.29, ALogP 5.13, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): CC1CCN(CC[C@@H](C)C(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HDRKAESDTHKWJZ-GICMACPYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 392.39, ALogP 4.91, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CC1=C(CCC(=O)NCCCNCCCNC(=O)CCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: RINXMBCUWUKMEA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 615.68, ALogP 3.35, HBA 9, HBD 5, PSA 178.97, QED 0.2
Compound (SMILES): CC1=C(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: MABOHBRDFFXADJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 684.79, ALogP 3.38, HBA 10, HBD 4, PSA 173.42, QED 0.22
Compound (SMILES): CC1=C(CCC(=O)NCCCCNCCCNC(=O)CCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: LLMOQBANSFDLEJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 629.71, ALogP 3.74, HBA 9, HBD 5, PSA 178.97, QED 0.18
Compound (SMILES): COCC[C@@]1(C)CC=C2C(CCC3[C@](C)(C(=O)O)CCC[C@@]23C)C1
InChIKey: RKRKYGRCYRXULL-MHPBUQJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 334.5, ALogP 5.06, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CC(=O)NCCc1ccc(O)cc1
InChIKey: ATDWJOOPFDQZNK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 179.22, ALogP 1.07, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC(C)F)c1=O
InChIKey: ZBEQSWXOIWDHLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 322.38, ALogP 2.31, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(NCCCC/N=C2/C(=O)c3ccccc3C(O)=C2C)C(=O)c2ccccc2C1=O
InChIKey: PQOOYJKKKSOKJW-XAYXJRQQSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 428.49, ALogP 4.34, HBA 6, HBD 2, PSA 95.83, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(C(=O)O)CCC[C@@]23C)C1
InChIKey: TVHDZSRRHQKNEZ-BDAJPOSXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): O=c1[nH]c2[nH]c(C3CCCC3)nc2c(=O)n1CCCF
InChIKey: GCNCPYDHRRCUMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.216 nM (pChEMBL 9.670000076293945)
Descriptors: MW 280.3, ALogP 1.43, HBA 4, HBD 2, PSA 83.54, QED 0.89
Compound (SMILES): CCCn1c(=O)n(COCC)c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: VQCZRQPXJUZMNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.286 nM (pChEMBL 9.539999961853027)
Descriptors: MW 320.39, ALogP 1.95, HBA 6, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: SJOKZBTYGQAZNH-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 450.55, ALogP 6.09, HBA 2, HBD 1, PSA 15.27, QED 0.49
Compound (SMILES): COc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: QXSIOQKZUFLLLE-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.56, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): NC(=O)CCC(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: PIKBHDUHZLACLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.39, ALogP -2.1, HBA 6, HBD 5, PSA 198.75, QED 0.32
Compound (SMILES): NC(=O)CC(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: RFZPHKFIIAAPOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.36, ALogP -2.49, HBA 6, HBD 5, PSA 198.75, QED 0.33
Compound (SMILES): CC1=C(NCCCN2CCN(CCCNC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O
InChIKey: UMGYUEJJGILBCC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.66, ALogP 3.27, HBA 8, HBD 2, PSA 98.82, QED 0.44
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)NCCc1ccccc1
InChIKey: QANHFWCJJLKZFE-AXYKIZNWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 499.66, ALogP 5.52, HBA 3, HBD 3, PSA 83.22, QED 0.38
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: VIARBGKDMZJXMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 4.01, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: YEKDMNRDWLYGIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 3.59, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccc2)CC1
InChIKey: HHLXWWGXRNICGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 3.58, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(COCC)c1=O
InChIKey: CKVKIGDVMJKZCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.493 nM (pChEMBL 9.3100004196167)
Descriptors: MW 320.39, ALogP 1.95, HBA 6, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): O=C(O)CCC(Cc1ccccc1)C(=O)O
InChIKey: GUUZXORJVABSSF-UHFFFAOYSA-N
Target: Mast cell carboxypeptidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P15088
Assay: The compound was evaluated for the inhibition of Carboxypeptidase A
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.24, ALogP 1.79, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12C[C@@H]3C[C@@H](C[C@@H](C3)C1Cl)C2)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: DBWPNUKBARPCAA-PXOJHVCZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 564.13, ALogP 5.1, HBA 4, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): Nc1nc(N)c(Sc2ccccc2)c(O)n1
InChIKey: MUXJNWHGUJIRRV-UHFFFAOYSA-N
Target: Phenylalanine-4-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04176
Assay: Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 234.28, ALogP 1.5, HBA 6, HBD 3, PSA 98.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCCC2C(=O)O)cc1
InChIKey: NYILPDOPQMCAST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.37, ALogP -0.86, HBA 5, HBD 3, PSA 146.87, QED 0.63
Compound (SMILES): COC(=O)c1cnc2ccccc2n1
InChIKey: KDPBLDOVCGAWNQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 188.19, ALogP 1.42, HBA 4, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): Nc1nc(O)c2c(n1)NCCS2
InChIKey: SLOFLLQNTDOTIA-UHFFFAOYSA-N
Target: Phenylalanine-4-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04176
Assay: Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 184.22, ALogP 0.28, HBA 6, HBD 3, PSA 84.06, QED 0.54
Compound (SMILES): CC1CCN(CC[C@@H](C)C(C)S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: UQALZKIHWMCAMT-MRTLOADZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 373.56, ALogP 4.76, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)NCCc1ccccc1
InChIKey: STDXKINLJZQPOB-AAMMUFPOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.02, ALogP 5.1, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): CC([C@@H](C)CCN1CCC[C@H](C)C1)S(=O)(=O)c1cccc2ccccc12
InChIKey: NSIUOUDAPUEWFM-ADUPEVMXSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 373.56, ALogP 4.76, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): N=C(N)NCCCC(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: PINIUPKYFNDRJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.44, ALogP -2.1, HBA 6, HBD 7, PSA 217.56, QED 0.13
Compound (SMILES): C[C@]1(CC(F)F)CC=C2C(CCC3[C@](C)(C(=O)O)CCC[C@@]23C)C1
InChIKey: UOSXMUVQMSJAOK-HDLYMOLYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 340.45, ALogP 5.68, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc(-c4cccc(C(=N)N)c4)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: OUOZXPKTQRWQGD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CC1=C(NCCCNCCC/N=C2/C(=O)c3ccccc3C(O)=C2C)C(=O)c2ccccc2C1=O
InChIKey: RPNWZGPCLGEIBQ-QFMPWRQOSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.56, ALogP 3.93, HBA 7, HBD 3, PSA 107.86, QED 0.48
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4n3C)S(C)(=O)=O)cc2)CC1
InChIKey: RQEZYIHQUAMUGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 496.64, ALogP 3.27, HBA 6, HBD 3, PSA 128.5, QED 0.34
Compound (SMILES): Clc1ccc2c(NCCCN3CCN(CCCNCc4ccnc5ccccc45)CC3)ccnc2c1
InChIKey: OTWVLBKQGYFBJS-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.09, ALogP 5.04, HBA 6, HBD 2, PSA 56.32, QED 0.28
Compound (SMILES): NCC1c2ccccc2Sc2ccccc21
InChIKey: MYNBESFWFGVQQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 227.33, ALogP 3.24, HBA 2, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KXSOQMHDLFEJHM-MQOBTFNZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.05, ALogP 4.47, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC([C@@H](C)CCN1CCC[C@@H](C)C1)S(=O)(=O)c1cccc2ccccc12
InChIKey: NSIUOUDAPUEWFM-YTYFACEESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.56, ALogP 4.76, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CC([C@H](C)CCN1CCC[C@H](C)C1)S(=O)(=O)c1cccc2ccccc12
InChIKey: NSIUOUDAPUEWFM-PAMZHZACSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.56, ALogP 4.76, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): C[C@]1(CCF)CC=C2C(CCC3[C@](C)(C(=O)O)CCC[C@@]23C)C1
InChIKey: QILUCABROJMZBR-IAJRKJRPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 322.46, ALogP 5.38, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Nc1ccc(CC(NC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: ITLWVSKNFKEMPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.45, ALogP -0.54, HBA 6, HBD 5, PSA 181.68, QED 0.36
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(c1ccccc1)[S+]2[O-]
InChIKey: QWFAPCULGNKDJI-UHFFFAOYSA-N
Target: Phenylalanine-4-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04176
Assay: Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.32, ALogP 1.04, HBA 6, HBD 3, PSA 107.12, QED 0.67
Compound (SMILES): CC1=C(O)c2cccc(O)c2C(=O)/C1=N\CCCN1CCN(C)CC1
InChIKey: MTLDKOSXWFJUQL-JZJYNLBNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 343.43, ALogP 1.96, HBA 6, HBD 2, PSA 76.37, QED 0.82
Compound (SMILES): CC1CNc2nc(N)nc(O)c2S1
InChIKey: TZOYFGWMLXZXPQ-UHFFFAOYSA-N
Target: Phenylalanine-4-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04176
Assay: Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 198.25, ALogP 0.67, HBA 6, HBD 3, PSA 84.06, QED 0.57
Compound (SMILES): CN1CCN(C(=O)CCCCCC2=C(CCCCCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: YKBVSMGZCFVVED-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 566.74, ALogP 3.52, HBA 7, HBD 1, PSA 101.47, QED 0.39
Compound (SMILES): CN(C)CCCN1CCN(CC2=C(N3CCN(CCCN(C)C)CC3)C(=O)c3ccccc3C2=O)CC1
InChIKey: FQAPIEMZIBPHAH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 510.73, ALogP 1.46, HBA 8, HBD 0, PSA 53.58, QED 0.44
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: ULUAWDFRCBTMBH-NTUHNPAUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.5, ALogP 3.87, HBA 6, HBD 2, PSA 105.53, QED 0.45
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: NEOHGZSHDFLGNS-UKTHLTGXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.54, ALogP 4.64, HBA 5, HBD 2, PSA 101.09, QED 0.33
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3)CC2)ccc1CN1CCCC1=O
InChIKey: HEKIAVJEIMRPAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.48, ALogP 2.47, HBA 4, HBD 0, PSA 31.72, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: OEPOIANEIRCJRW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 506.94, ALogP 4.9, HBA 5, HBD 2, PSA 101.09, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: IHWWUTUWDXAPEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 366.51, ALogP 2.78, HBA 4, HBD 0, PSA 31.72, QED 0.82
Compound (SMILES): CCCCCCCC(=O)NCCc1ccc(O)cc1
InChIKey: HEHKXKVQGJXAFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(c1ccccc1)S2
InChIKey: QJIDXCVXTGXAKL-UHFFFAOYSA-N
Target: Phenylalanine-4-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04176
Assay: Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.32, ALogP 2.02, HBA 6, HBD 3, PSA 84.06, QED 0.73
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(C(=O)NO)CCC[C@@]23C)C1
InChIKey: HEFVETXYFDNJSY-BDAJPOSXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 317.47, ALogP 4.63, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): CC(O)C(NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: QRMFFFFWEKGZPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 359.36, ALogP -1.99, HBA 6, HBD 5, PSA 175.89, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(CO)C(=O)O)cc1
InChIKey: KQJIHFPTOLHMBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.33, ALogP -2.37, HBA 6, HBD 5, PSA 175.89, QED 0.37
Compound (SMILES): Fc1ccc(C(Oc2cccc3ccccc23)C2CCCNC2)cc1
InChIKey: IPDCCVKJMHCEER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.42, ALogP 5.1, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Fc1ccc(C(Oc2ccc3c(c2)OCO3)C2CCCNC2)cc1
InChIKey: SLRMTXCNWZOPSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.37, ALogP 3.67, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): CCCCCCNCC(=O)C(F)(F)F
InChIKey: VLSZWXFKEIUTAT-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 211.23, ALogP 2.29, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1=C(CCCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: SDHIMANKOJUSSS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 768.95, ALogP 5.72, HBA 10, HBD 4, PSA 173.42, QED 0.12
Compound (SMILES): CC1=C(CCCCCC(=O)NCCCCNCCCNC(=O)CCCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: SDDHFTLKENTEQJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 713.87, ALogP 6.08, HBA 9, HBD 5, PSA 178.97, QED 0.1
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2ccccc2)C(=O)O)cc1
InChIKey: RQIBDYSPEFKZCQ-GXDHUFHOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 459.5, ALogP 4.16, HBA 5, HBD 1, PSA 85.3, QED 0.48
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N(Cc1cc2c(cc1Cl)OCO2)Cc1cc2c(cc1Cl)OCO2
InChIKey: NERFPSPHIWEUJG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 541.39, ALogP 5.63, HBA 6, HBD 2, PSA 93.25, QED 0.3
Compound (SMILES): COc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: LNOAJWXBYDIVDO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 504.58, ALogP 4.9, HBA 6, HBD 2, PSA 93.25, QED 0.28
Compound (SMILES): CCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: LSJUTEXGKKBNFU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 244.28, ALogP 2.45, HBA 2, HBD 0, PSA 40.13, QED 0.51
Compound (SMILES): CCCCCCOCC(C)=O
InChIKey: APOKGGYUGXMFNF-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 158.24, ALogP 2.17, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)n1ccc2c(O)cccc21
InChIKey: UTRJMEUOXYPUFL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 233.22, ALogP 1.85, HBA 4, HBD 2, PSA 79.53, QED 0.85
Compound (SMILES): CC1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: XFAWSTHURRVWFP-LXICJOLDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): COc1cccc(N2CCN(Cc3ccc(CN4CCCC4=O)n3C)CC2)c1
InChIKey: CDWACFHXMBNTNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.51, ALogP 2.48, HBA 5, HBD 0, PSA 40.95, QED 0.77
Compound (SMILES): Cn1c(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1CN1CCCC1=O
InChIKey: IWXPRWKKFNXNQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 2.38, HBA 6, HBD 0, PSA 74.86, QED 0.55
Compound (SMILES): Cn1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1CN1CCCC1=O
InChIKey: HKPMQBGPHOLNJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.48, ALogP 3.49, HBA 4, HBD 0, PSA 31.72, QED 0.74
Compound (SMILES): Cn1c(CN2CCN(c3cccc(F)c3)CC2)ccc1CN1CCCC1=O
InChIKey: MSFQABHSNMTPKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 370.47, ALogP 2.61, HBA 4, HBD 0, PSA 31.72, QED 0.81
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: YBIMOWBVWDOCHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.62, ALogP 5.64, HBA 6, HBD 0, PSA 37.83, QED 0.34
Compound (SMILES): O=C(O)C(Cc1ccc(O)cc1)N(Cc1ccccc1-c1ccccc1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: LEQDZBZHKRGFDK-GHRIWEEISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.57, ALogP 5.53, HBA 5, HBD 2, PSA 96.3, QED 0.28
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(-c2ccccc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: VNZDMJMKURYGRG-PHPBIHJASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.57, ALogP 5.81, HBA 4, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: KUOUKUUDMFOSTK-KRWDZBQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.96, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)COC(=O)c1ccc(OCC(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: FQKMMETXLGNJLZ-RNCAPKPVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 650.69, ALogP 2.6, HBA 10, HBD 3, PSA 194.44, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OCC(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: WKSGBJHELSKLHB-HRNNMHKYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 592.65, ALogP 3.06, HBA 8, HBD 3, PSA 168.14, QED 0.27
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N(Cc1cc2c(cc1Cl)OCO2)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: VUGYHBCNAYCAQG-SOFGYWHQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.96, ALogP 5.02, HBA 6, HBD 2, PSA 110.32, QED 0.3
Compound (SMILES): CC(C)=CCOc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12
InChIKey: MHLQISXSWHADJV-NRFANRHFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 5.31, HBA 6, HBD 1, PSA 90.66, QED 0.36
Compound (SMILES): N#Cc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: YAKVBCWXSDUDMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: KXEKNLMZGWBPMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.37, ALogP 3.81, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1
InChIKey: ZTFHOBZHPKDEJI-VOTSOKGWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 249.27, ALogP 0.99, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](C)C(=O)O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: GIHYLUXSZZSGKM-LQJIQPLVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.59, ALogP 1.94, HBA 7, HBD 4, PSA 170.94, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C/C(=O)O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: GCWMVQUVNSVWDI-VCZCXIIOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.56, ALogP 1.92, HBA 7, HBD 3, PSA 158.91, QED 0.32
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: AKMXTLJGAYGOFT-ARNWAHAKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.67, ALogP 7.47, HBA 4, HBD 3, PSA 77.76, QED 0.21
Compound (SMILES): CCCCCC[Se](=O)(=O)CC(C)=O
InChIKey: UMYOOWWZVVASQM-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 253.2
Compound (SMILES): Clc1ccc2c(NCCCN3CCN(CCCNCC4CC4)CC3)ccnc2c1
InChIKey: ZQXLIQFZQAOZAI-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 416.01, ALogP 3.7, HBA 5, HBD 2, PSA 43.43, QED 0.55
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(C2CCCC2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: IYIWDJQRLWEKCV-FTBJJTHVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.59, ALogP 5.8, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)COc1ccc(SCC(C)(C)C(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: VAHHJSDAHDMGCL-FMYROPPKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 680.82, ALogP 4.57, HBA 9, HBD 3, PSA 168.14, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HBWLGXCUQGWCGR-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 632.17, ALogP 6.22, HBA 9, HBD 1, PSA 120.92, QED 0.09
Compound (SMILES): Clc1ccc2c(NCCCN3CCN(CCCN(Cc4ccc(Oc5ccccc5)cc4)Cc4ccc(Oc5ccccc5)cc4)CC3)ccnc2c1
InChIKey: MTECXWVPBDBRLY-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 726.36, ALogP 9.98, HBA 7, HBD 1, PSA 53.1, QED 0.09
Compound (SMILES): CC(C)C[C@]1(C)N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: LBTHQRPRHJDQRG-AUCRLNOXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required for 50% inhibition of Cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 549.63, ALogP 3.53, HBA 7, HBD 3, PSA 116.56, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCc3cccc(C(F)(F)F)c3)cccc2o1
InChIKey: QRFWDOJGGBJQEE-QHCPKHFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.51, ALogP 6.56, HBA 6, HBD 1, PSA 90.66, QED 0.25
Compound (SMILES): CCOc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12
InChIKey: LLLZBBWDGOQWQF-SFHVURJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 4.36, HBA 6, HBD 1, PSA 90.66, QED 0.57
Compound (SMILES): COc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: RTYBEMRAXWNHLF-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.07, ALogP 4.5, HBA 6, HBD 2, PSA 52.66, QED 0.37
Compound (SMILES): CCCc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: VFYIFYPQQPJZIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.56, ALogP 3.42, HBA 4, HBD 0, PSA 31.72, QED 0.72