lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
InChIKey: BZXRDDWHRLMZAZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.47, ALogP 3.16, HBA 4, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: ZWYUEFIHPSYMKL-ZXNZYJFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.61, ALogP 3.16, HBA 4, HBD 3, PSA 86.71, QED 0.54
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1
InChIKey: WFUYLNHWUYWMHN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.55, ALogP 4.98, HBA 7, HBD 1, PSA 98.72, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: TYXFDFMUHPWCDX-FUHWJXTLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.48, ALogP 2.08, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)[C@@H](S)Cc2ccccc2)CCCc2ccccc21
InChIKey: RDMQYBSCQCMLQC-NNBQYGFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.51, ALogP 2.47, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OBBLEYQQNZBTSL-IKGGRYGDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.52, ALogP 2.14, HBA 4, HBD 3, PSA 86.71, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: IHFRULUQJOUMSO-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.81, ALogP 1.22, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-DGCLKSJQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C=C1CCC[C@H](C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-AAEUAGOBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): CCCCc1nc2ccc(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SKZZRBRUHRIAGC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: UACOVYDVQRXMCG-BEVDRBHNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.54, ALogP 2.32, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(SCCCCCn3c(Nc4ccccc4)nc4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: ZZVKYIORYKXMKZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 589.77, ALogP 8.82, HBA 7, HBD 2, PSA 76.99, QED 0.1
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: PEGMMEYCSOZKIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.44, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.66
Compound (SMILES): CCOC1=CC(=O)C(Cc2ccc([N+](=O)[O-])cc2)C(C)(C)C1
InChIKey: PSTNYIFWPFWIGJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 3.67, HBA 4, HBD 0, PSA 69.44, QED 0.61
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: ZSLOSCKFJWHNAC-OIBXWCBGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.6, ALogP 3.06, HBA 4, HBD 4, PSA 102.5, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-FPMFFAJLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: IDYFIJMAKRNLNH-CZUORRHYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.29, ALogP 5.08, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): c1ccc2c(SCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IKDHJGMFECPDDI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 526.82, ALogP 9.38, HBA 4, HBD 0, PSA 25.78, QED 0.15
Compound (SMILES): Clc1cc(Cl)c2nc3c(c(SCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c2c1)CCCC3
InChIKey: DOLXMZSLBMXBCS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 578.65, ALogP 10, HBA 4, HBD 1, PSA 37.81, QED 0.15
Compound (SMILES): Clc1cc(Cl)c2c(SCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IJFBNCJAPVDBOX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 564.63, ALogP 9.61, HBA 4, HBD 1, PSA 37.81, QED 0.16
Compound (SMILES): COc1cc2ccnc3c2c(c1O)N(C)C=C3
InChIKey: MPBUGSHDXOJPKR-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 228.25, ALogP 2.37, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): CCC[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: LSVGDBOAFGMALQ-BVAGGSTKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.61, ALogP 5.52, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): CCCCc1nc2cccc(C(=O)NC(C)C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IQKBOXFMQQFNBS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 493.62, ALogP 5.41, HBA 6, HBD 2, PSA 101.38, QED 0.29
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO
InChIKey: OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striatal membranes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 375.47, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21
InChIKey: RYZQAFZHSBVEIT-HOCLYGCPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.52, ALogP 2.24, HBA 5, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CCc2ccccc21
InChIKey: JQEZRNOCSSVLKH-MSOLQXFVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 412.51, ALogP 2.32, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: TYXFDFMUHPWCDX-WMZOPIPTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.48, ALogP 2.08, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)c1ccccc1F
InChIKey: BYGWCJMXSGBHQK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.33, ALogP 4.12, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JFVYXJKGJMUGRG-KJPZRSJGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 715.92, ALogP 2.89, HBA 13, HBD 4, PSA 165.84, QED 0.28
Compound (SMILES): C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: ZVQZJGGVFKLMKX-MRXNPFEDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@@]1(C)O
InChIKey: NTUAVXWCKQEOJQ-FZKQIMNGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.3, ALogP 4.45, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)N2CCCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: ONWGMJQANDWQQF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.58, ALogP 5.03, HBA 3, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WACVBEZAIMATFO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.49, ALogP 5.49, HBA 4, HBD 2, PSA 92.42, QED 0.39
Compound (SMILES): Clc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: AXLKXPGGRMASKW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 630.49, ALogP 10.63, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): COC(=O)C1=C2C=CN(C)C=C2c2nc(-c3ccccc3)nn2C1
InChIKey: DBROFPXBIMMIMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 320.35, ALogP 2.23, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): CCCCc1nc2cc(C)cc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YGGJZWHGXRDADC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.55, ALogP 5.28, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSc2ccccc21
InChIKey: FPUIOUHUIOAZBC-CVEARBPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.55, ALogP 2.48, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O)c1ccccc1F
InChIKey: CWUWDYQQSBBGHE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.33, ALogP 4.12, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: WKFOBXXREXONNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.61, ALogP 3.78, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](C)S)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ATUKKOCIWRZVJE-XNISGKROSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 378.49, ALogP 1.74, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: YNIHBXMENSDQKA-UCNVEGJOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.59, ALogP 2.93, HBA 5, HBD 3, PSA 95.94, QED 0.46
Compound (SMILES): C=C1[C@H](O)CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: PAHRREARFWPKBS-TZMCWYRMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki  10000 nM (pChEMBL 5)
Descriptors: MW 355.27, ALogP 4.06, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: ZSGVNBVMZBRWIM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 478.35, ALogP 4.8, HBA 3, HBD 5, PSA 123.19, QED 0.2
Compound (SMILES): O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
InChIKey: KNAXWOBOCVVMST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 253.21, ALogP 2.64, HBA 4, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Nc1cccc2c1C(=O)C(=O)c1ccccc1-2
InChIKey: IPCICROLQBDSRE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCCCc1nc2ccc(C)c(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ASTUBQXUYGZCJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.55, ALogP 5.28, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): CCCCc1nc2cc(Cl)cc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HAXHSQMTBDCHCE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.96, ALogP 5.63, HBA 6, HBD 2, PSA 109.58, QED 0.29
Compound (SMILES): CCC(O)(C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1)CC
InChIKey: NPLLJKJORHIIMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.4, ALogP 2.65, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): O=C1C(=O)c2cc(-c3cc4ccccc4o3)ccc2-c2ccccc21
InChIKey: ZMYHMCVPRBLNNC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.33, ALogP 5.15, HBA 3, HBD 0, PSA 47.28, QED 0.46
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 0.1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: FGUXUEMGWYIZFE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 616.78, ALogP 7.33, HBA 9, HBD 1, PSA 94.87, QED 0.08
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIKey: CCHLMSUZHFPSFC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.37, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)[C@H](C)S)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ATUKKOCIWRZVJE-UGQVUOCMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.49, ALogP 1.74, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: UDURDZYWNVFIOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.4, ALogP 5.59, HBA 3, HBD 5, PSA 123.19, QED 0.16
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: NDTNHGKZDUSWEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.37, ALogP 5.2, HBA 3, HBD 5, PSA 123.19, QED 0.18
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2ccccc21
InChIKey: ZJQSMTNUXDRCDQ-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.21, ALogP 2.64, HBA 4, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UDGRBTCTOGXRLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.53, ALogP 3.79, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(C)O)nc21
InChIKey: UWDBBNIVTAVDGD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.35, ALogP 1.87, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-LMRVLLHPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DTWPVNTYGDBHCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.45, ALogP -0.05, HBA 5, HBD 3, PSA 149.42, QED 0.64
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-HGWMRPEMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C1C=C(Nc2ccccc2)c2ccccc2C1=O
InChIKey: NMSRYZBDOYDJBJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.27, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-LMRVLLHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)(C(=O)O)c1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: RHERGFOYZXTLSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.4, ALogP 5.54, HBA 3, HBD 5, PSA 123.19, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AMYPZOHWWHXUFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.42, ALogP -0.09, HBA 5, HBD 3, PSA 149.42, QED 0.67
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: NKSFSHDRSDYECZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.33, ALogP 2.62, HBA 5, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2
InChIKey: IIEJKCICXMCYNS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.33, ALogP 2.62, HBA 5, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C3C4CC[C@H](C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-JDJBWLAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2
InChIKey: GKNYSTDFDJPKOW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.45, ALogP 2.52, HBA 8, HBD 2, PSA 144.94, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(SCCCCCn3c(C(C)C)nc4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: CHJNGYQXDSTVNT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 540.73, ALogP 8.2, HBA 6, HBD 1, PSA 64.96, QED 0.13
Compound (SMILES): C=C(C)c1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1
InChIKey: FIISMIHWBCMEDD-NUWOQIAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1I
InChIKey: BSMPOYNWUIFFDN-KCNJBTMXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)NCC(=O)O
InChIKey: KUEQVISFZXOMNR-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.42, ALogP -0.32, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCC[N+](C)(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.[I-]
InChIKey: KNHLNXSTGUWQNP-UHFFFAOYSA-M
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.64, ALogP 4.34, HBA 4, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: OFANLVRXZQQUMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.4, ALogP -0.91, HBA 8, HBD 3, PSA 175.2, QED 0.59
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-WXLSXGNJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Nc1cccc2c1-c1ccccc1C(=O)C2=O
InChIKey: GNQVNMOALCQXTO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCN(CCCCCSc1nc(-c2ccc(SC)cc2)c(-c2ccccc2)[nH]1)c1nc2ccccc2o1
InChIKey: LQJNNFNWQSLYOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.75, ALogP 8.4, HBA 6, HBD 1, PSA 57.95, QED 0.13
Compound (SMILES): O=C(O)CN1Cc2ccccc2C[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: VCPVOGSIRZPBGD-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.48, ALogP 1.68, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CC(C)c1nc2ccccc2n1CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1
InChIKey: WKISACLMQHMLCD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.82, ALogP 8.31, HBA 6, HBD 1, PSA 52.98, QED 0.12
Compound (SMILES): COc1ccc(-c2nc(SCCCCCn3c(SC)nc4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: QTUMRUCNLVLQQC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 544.75, ALogP 7.8, HBA 7, HBD 1, PSA 64.96, QED 0.13
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-HJLBWTBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SNIUIWFXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDCDKGHUDICLCJ-LRDDRELGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.46, ALogP 0.26, HBA 5, HBD 4, PSA 155.66, QED 0.48
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2ccccc2)cc(OC)c1OC
InChIKey: LOMXAUZWEYAXFF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 601.74, ALogP 6.23, HBA 7, HBD 0, PSA 91.37, QED 0.12
Compound (SMILES): CCCN(CCCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SUMVRWOWDKMTDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.63, ALogP 4.59, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(CCC(=O)O)c3)c(Cc3ccccc3)c2c1
InChIKey: SECCHPILFCHUBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.37, ALogP 5.49, HBA 2, HBD 4, PSA 102.96, QED 0.21
Compound (SMILES): CN(C)C(=O)Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: OWGBZUAZGHDJGM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.42, ALogP 4.81, HBA 3, HBD 4, PSA 106.2, QED 0.22
Compound (SMILES): O=C(O)CN1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: DDYFSJLRMHFOPK-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PDGARKQKVIALBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.4, ALogP 0.23, HBA 5, HBD 3, PSA 149.42, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: KGZKMGVEEAIXLC-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.38, ALogP 0.47, HBA 5, HBD 4, PSA 146.79, QED 0.59
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-HUUIFEGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta-opioid receptor of rat brain using [3H]DADLE as radioligand.
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): COc1c(Br)cc(CCC(=O)O)cc1-c1[nH]c2ccc(C(=N)N)cc2c1Cc1ccccc1
InChIKey: QMPVVWYAYYUEKL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.4, ALogP 5.5, HBA 3, HBD 4, PSA 112.19, QED 0.19
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(N)=O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: QAKFODQDXWPAJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.36, ALogP 4.21, HBA 3, HBD 5, PSA 128.98, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: ANFLDJLUZLSMBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 315.31, ALogP -1.74, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1Cl
InChIKey: LOSUCUNYMQPTJI-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.76, ALogP 0.04, HBA 5, HBD 4, PSA 163.86, QED 0.53
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: FLRFZCJFAPXNAP-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.75, ALogP -0.95, HBA 5, HBD 4, PSA 169.65, QED 0.52
Compound (SMILES): CCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VGYWDQATKLTHBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 3.28, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: UEDPTSIVTOOWID-OALUTQOASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.52, ALogP 0.21, HBA 6, HBD 5, PSA 184.34, QED 0.27
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc2c1CCO2
InChIKey: BSKQEHDSFIRYHK-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 273.34, ALogP 1.16, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: HKSJYMCZURFLSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.38, ALogP 0.17, HBA 6, HBD 5, PSA 167.02, QED 0.45
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)CCc1ccccc1
InChIKey: BEBKBVKXUBLHIE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.65, ALogP 5.55, HBA 4, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): CCCCc1nc2cccc(COC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OOTKPZWOHUCOTI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.56, ALogP 5.42, HBA 6, HBD 1, PSA 81.51, QED 0.32
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RRGWRLNJBLFYOG-KISUKSLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 355.91, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1cc(C(=O)O)nc2ccccc12
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.2, ALogP 1.94, HBA 3, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: LBVIZFWUIQSZHP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 273.3, ALogP 3.2, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIKey: MHKWLZUWJABEIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.25, ALogP 5.11, HBA 1, HBD 2, PSA 28.15, QED 0.53
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NFUFLRSHWOMCHO-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 329.33, ALogP -1.22, HBA 5, HBD 4, PSA 169.65, QED 0.49
Compound (SMILES): CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: NTIWWDGMCSZOLZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.56, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): CCCN(CCNC(C)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UINLBFIPJXSKON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 306.41, ALogP 1.85, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc(Br)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: BVTBOJXEAPSOEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 344.21, ALogP 3.9, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21
InChIKey: GBKMVBCTZCVKSV-RDJZCZTQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.55, ALogP 2.63, HBA 5, HBD 3, PSA 86.71, QED 0.59