lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc(Cl)c2c(SCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IJFBNCJAPVDBOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.63, ALogP 9.61, HBA 4, HBD 1, PSA 37.81, QED 0.16
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 = 100 nM (pChEMBL 7)
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 = 544.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 493.62, ALogP 5.41, HBA 6, HBD 2, PSA 101.38, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: CKFJHQMBLWWHAH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.42, ALogP 2.66, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO
InChIKey: OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.48, ALogP 2.08, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4N)CC3)CC2)cc1
InChIKey: HFWFUQUBOCVRRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 462.64, ALogP 3.97, HBA 4, HBD 2, PSA 78.67, QED 0.64
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: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 motilin receptor binding, expressed as negative logarithm of IC50
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
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: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 C-C chemokine receptor type 3 receptor activity of compound to inhibit eotaxin induced [Ca2+] mobilization in human eosinophil chemotaxis assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.58, ALogP 5.03, HBA 3, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)N2CCCC(CN3CCC(Cc4ccccc4)CC3)C2)c1
InChIKey: CAAKBYBXQYVPII-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.59, ALogP 4.89, HBA 3, HBD 1, PSA 44.81, QED 0.72
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 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.49, ALogP 5.49, HBA 4, HBD 2, PSA 92.42, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)N2CCC(CN3CCC(Cc4ccccc4)CC3)CC2)c1
InChIKey: ODXLLUYBYOCBPG-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.59, ALogP 4.89, HBA 3, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): Clc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: AXLKXPGGRMASKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 630.49, ALogP 10.63, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1
InChIKey: JWLOKPWVWUXPIX-OFSOJUDTSA-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 483.66, ALogP 5.97, HBA 3, HBD 2, PSA 61.44, QED 0.28
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.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 = 1300.17 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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.55, ALogP 2.48, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C1C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2-c2ccccc21
InChIKey: DEYWAQBFGXXXOI-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.34, ALogP 5, HBA 3, HBD 1, PSA 63.24, QED 0.62
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: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
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: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.35, ALogP 4.8, HBA 3, HBD 5, PSA 123.19, QED 0.2
Compound (SMILES): O=C1C(=O)c2ccc([N+](=O)[O-])cc2-c2ccccc21
InChIKey: QWWAROCDPKNURB-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 253.21, ALogP 2.64, HBA 4, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
InChIKey: KNAXWOBOCVVMST-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 = 2400 nM (pChEMBL 5.619999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
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: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the 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): COc1cccc(NC(=O)N2CCC(N3CCC(Cc4ccccc4)CC3)CC2)c1
InChIKey: QETVEXKUAWMGHI-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.56, ALogP 4.65, HBA 3, HBD 1, PSA 44.81, QED 0.78
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 = 328.1 nM (pChEMBL 6.480000019073486)
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 = 1101.54 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), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 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), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 616.78, ALogP 7.33, HBA 9, HBD 1, PSA 94.87, QED 0.08
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCCCCNc3nc4ccccc4o3)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: MYIILNASXHQBLI-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 540.74, ALogP 7.39, HBA 7, HBD 2, PSA 73.22, QED 0.13
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIKey: CCHLMSUZHFPSFC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.37, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): c1ccc(-c2nc(SCCCCCSc3[nH]cnc4ncnc3-4)[nH]c2-c2ccccc2)cc1
InChIKey: UTKXNQJHIBSTRM-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 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.64, ALogP 6.42, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCC[C@@H](C)N2)c1
InChIKey: KAMIRJQFZYYXDX-CTNGQTDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against binding of [125I]buserelin to human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 546.07, ALogP 6.22, HBA 7, HBD 3, PSA 109.26, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCC[C@H](C)N2)c1
InChIKey: KAMIRJQFZYYXDX-FPOVZHCZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against binding of [125I]buserelin to human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 546.07, ALogP 6.22, HBA 7, HBD 3, PSA 109.26, QED 0.25
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: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: 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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 253.21, ALogP 2.64, HBA 4, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): CC(=O)N1C(=O)[C@H](C)[C@H]2[C@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LSQKZFCGJPYDOK-QTXLCTLRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.5, ALogP 0.74, HBA 7, HBD 0, PSA 138.21, QED 0.47
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UDGRBTCTOGXRLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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#CC3CCCC3)nc21
InChIKey: JZGOLBTTWAAMMN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.39, ALogP 3.29, HBA 5, HBD 1, PSA 69.62, QED 0.69
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), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4cccc5c(F)cc(F)cc45)CC3)CC2)cc1
InChIKey: XXIXYAZLVZVWIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.66, ALogP 5.82, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)CC1
InChIKey: XGHNAKWHHPPVMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 495.67, ALogP 5.81, HBA 3, HBD 1, PSA 52.65, QED 0.47
Compound (SMILES): O=C1C=C(Nc2ccccc2)c2ccccc2C1=O
InChIKey: NMSRYZBDOYDJBJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1cccc(N2C(=O)CSC2c2c(F)cccc2F)n1
InChIKey: KBYHDUINZBMDDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.34, ALogP 3.45, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(C(F)(F)F)c3)=NO2)cc1
InChIKey: PPJMRHGWBDKEIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.48, ALogP 4.15, HBA 5, HBD 2, PSA 110.85, QED 0.56
Compound (SMILES): CC/C=C(/C1=NOC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1)c1ccccc1
InChIKey: XQLRHYYSOWPDHC-ODCIPOBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 2, PSA 110.85, QED 0.52
Compound (SMILES): CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C1=NOC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1
InChIKey: IRIZIXJMLPYTOY-UWLYUPEASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.56, ALogP 1.98, HBA 9, HBD 2, PSA 147.77, QED 0.59
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 10 nM (pChEMBL 8)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.42, ALogP -0.09, HBA 5, HBD 3, PSA 149.42, QED 0.67
Compound (SMILES): COc1ccc2ccccc2c1C1=NOC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1
InChIKey: CZLFBSUBRPKVBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 501.56, ALogP 4.29, HBA 6, HBD 2, PSA 120.08, QED 0.41
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: 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 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: 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 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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
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: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.45, ALogP 2.52, HBA 8, HBD 2, PSA 144.94, QED 0.45
Compound (SMILES): O=C1C=C(Br)c2ccccc2C1=O
InChIKey: HANQEKMGVOUQRF-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 237.05, ALogP 2.19, HBA 2, HBD 0, PSA 34.14, QED 0.65
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), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(Cl)c([N+](=O)[O-])c3)=NO2)cc1
InChIKey: SMOQZPYLCXSLGB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.92, ALogP 3.69, HBA 7, HBD 2, PSA 153.99, QED 0.39
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2Cc3ccccc32)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: IJXTXGKNHGYFLW-QOLSWGAYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 404.47, ALogP 3.11, HBA 4, HBD 0, PSA 66.92, QED 0.74
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): O=C1C=Cc2ccc(O)cc2C1=O
InChIKey: RFQKUQIIZPRDKD-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 174.16, ALogP 1.17, HBA 3, HBD 1, PSA 54.37, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc4ccccc34)=NO2)cc1
InChIKey: POCYFVQCSDCTGD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.54, ALogP 4.29, HBA 5, HBD 2, PSA 110.85, QED 0.45
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCC[C@H](C)N2)cc(C)c1C
InChIKey: ZDGGGPCRYRKTBH-UGKGYDQZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against binding of [125I]buserelin to human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 560.1, ALogP 6.53, HBA 7, HBD 3, PSA 109.26, QED 0.24
Compound (SMILES): CCC[N+](C)(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.[I-]
InChIKey: KNHLNXSTGUWQNP-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.64, ALogP 4.34, HBA 4, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: PBZUGIXUZZZNKG-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against binding of [125I]buserelin to human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: OFANLVRXZQQUMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.4, ALogP -0.91, HBA 8, HBD 3, PSA 175.2, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(O)c3)=NO2)cc1
InChIKey: ZGAATMJAVJOTIL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 437.48, ALogP 2.84, HBA 6, HBD 3, PSA 131.08, QED 0.56
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-WXLSXGNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): Cc1cc(C)c(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)cc1C
InChIKey: JJGBLSFDLDTANJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 463.56, ALogP 4.06, HBA 5, HBD 2, PSA 110.85, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(C(=O)NC(C)C)cc4)CC3)CC2)c1N
InChIKey: QJRMRMXDAVFYRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.67, ALogP 4.27, HBA 4, HBD 2, PSA 78.67, QED 0.61
Compound (SMILES): CCN(CCCCCSc1nc(-c2ccc(SC)cc2)c(-c2ccccc2)[nH]1)c1nc2ccccc2o1
InChIKey: LQJNNFNWQSLYOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
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), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
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): COc1ccc(Br)cc1C1=NOC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1
InChIKey: FUJLLIAOSSWLJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.4, ALogP 3.9, HBA 6, HBD 2, PSA 120.08, QED 0.5
Compound (SMILES): O=C1C=Cc2cc(C(=O)c3ccccc3)ccc2C1=O
InChIKey: DMKIEVQLGJJWJW-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 262.26, ALogP 2.7, HBA 3, HBD 0, PSA 51.21, QED 0.62
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.63, ALogP 4.59, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2C(=O)COc1ccccc1
InChIKey: HRUXHKOTADHYTB-XPFLZZBLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 316.36, ALogP 1.06, HBA 4, HBD 0, PSA 66.92, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc4c(c3)OCO4)=NO2)cc1
InChIKey: KVNRMWQBWMMTMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 465.49, ALogP 2.86, HBA 7, HBD 2, PSA 129.31, QED 0.6
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: SBDDPCLSOLRMJB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.07, ALogP 5.04, HBA 3, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(CCC(=O)O)c3)c(Cc3ccccc3)c2c1
InChIKey: SECCHPILFCHUBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 476.37, ALogP 5.49, HBA 2, HBD 4, PSA 102.96, QED 0.21
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(C(=O)NC4CCCCC4)cc3)CC2)CC1
InChIKey: HFWURZKSAVCTMR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.72, ALogP 5.62, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): C[C@H]1Oc2ccc(OCc3nc4cc(F)ccc4s3)cc2[C@H](O)[C@@H]1Cc1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIKey: OQMSTTQHFRKDFE-LNMSCABWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 582.6, ALogP 5.95, HBA 7, HBD 2, PSA 97.75, QED 0.26
Compound (SMILES): CN(C)C(=O)Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: OWGBZUAZGHDJGM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): C/C(=C\CC12OC1(CO)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: LNQVWGHNPYNTIE-NCELDCMTSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.71, ALogP 7.34, HBA 4, HBD 1, PSA 66.9, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PDGARKQKVIALBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.4, ALogP 0.23, HBA 5, HBD 3, PSA 149.42, QED 0.72
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIKey: ZMBSWXHULOPCIY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.72, ALogP 5.72, HBA 6, HBD 2, PSA 106.5, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: SZLKLAYGGJRRDH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 463.52, ALogP 2.42, HBA 6, HBD 4, PSA 160.72, QED 0.33
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.38, ALogP 0.47, HBA 5, HBD 4, PSA 146.79, QED 0.59
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2S(=O)(=O)CCc1ccccc1
InChIKey: HUXNUFWWXLFVLL-MUWBKCKESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.44, ALogP 1.03, HBA 4, HBD 0, PSA 74.76, QED 0.81