lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](CCCCN)N(/C=C/Cc1cccc(Oc2ccc(C(C)(C)C)cc2)c1)Cc1cccc(OCc2ccccc2)c1
InChIKey: NESYNDZTQMSTIY-JOGFBLLDSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 620.83, ALogP 8.58, HBA 6, HBD 1, PSA 74.02, QED 0.1
Compound (SMILES): O=C(O)CN1C[C@H](c2cccs2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: KZVWEOXAPZXAFB-XYJFISCASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.57, ALogP 2.49, HBA 6, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CSCC1c1cccs1
InChIKey: DDZAWUSTAAZYBS-PYNWJHIZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.57, ALogP 2.49, HBA 6, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc(C)c(C)[nH]3)ccc21
InChIKey: QEAFDAIQRSTVCT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 289.38, ALogP 4.82, HBA 2, HBD 1, PSA 33.61, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPVJDWGCBDOOLG-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8109.61 nM (pChEMBL 5.090000152587891)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCN3CCCC3)ccc21
InChIKey: BVLRPFAPSIXVLV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.45, ALogP 4.24, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: IAYNHDZSSDUYHY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 447.54, ALogP 4.23, HBA 7, HBD 2, PSA 118.37, QED 0.55
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: CFROMQQFSYBIHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 3788 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.43, ALogP 3.72, HBA 5, HBD 1, PSA 63.79, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1Oc3ccc4[nH]c(C)cc4c3CN1CC2
InChIKey: KPZUVZJSQLBQHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 32653.5 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.42, ALogP 3.94, HBA 4, HBD 1, PSA 46.72, QED 0.76
Compound (SMILES): C[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-ZETCQYMHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: LQBLSQUSWJJCSP-YHABZPGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.73, ALogP 3.24, HBA 7, HBD 3, PSA 109.36, QED 0.45
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(Br)cccc2C1
InChIKey: HBJXUXOERUVVGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 519.53, ALogP 6.9, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2ccccc2C1
InChIKey: UJNGTNSLEZLHFI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.63, ALogP 6.13, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): NC[C@H]1C[C@H]1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-PHDIDXHHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): NC[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-RITPCOANSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): CCn1c(=O)c2cc(NC(=O)CN(C)C)ccc2c2ccccc21
InChIKey: SBLQANFMFSKESZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 323.4, ALogP 2.67, HBA 4, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CC(C)n1c2ccccc2c2cc(NC(=O)C(F)(F)F)ccc21
InChIKey: STNSGENUYZWKIM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.31, ALogP 4.88, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): NC[C@@H]1C[C@@H]1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-WDSKDSINSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZWTPRQXZXQEKFT-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.15, ALogP -0.61, HBA 8, HBD 4, PSA 126.65, QED 0.57
Compound (SMILES): O=C(O)CCCC(=O)NCCCC[C@H](C(=O)NCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZPHSRHDKPCZAGY-IUGHKTRFSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1417.75
Compound (SMILES): NCCCC[C@H](C(=O)NCCOCCOCCNC(=O)[C@H](CCCCN)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: YQFOVPKRNPAJPA-PYYKYHENSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1189.55
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccsc3)c3ccccc23)CC1
InChIKey: RTZCWFYPRMMQRN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.63, ALogP 6.54, HBA 4, HBD 0, PSA 17.4, QED 0.32
Compound (SMILES): Fc1ccc(-n2cc(CCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: GLFBIDLIDSKSBO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.54, ALogP 5.83, HBA 3, HBD 0, PSA 17.4, QED 0.41
Compound (SMILES): Cc1ccc(C2CCCN2C)cn1
InChIKey: SWNIAVIKMKSDBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 176.26, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): O=C(O)CN(C/C=C/c1cccc(Oc2ccccc2)c1)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: LNFUBABSTUQTRH-UTLPMFLDSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 491.59, ALogP 7.38, HBA 4, HBD 1, PSA 59, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: GVRIVFLIGBHYRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 5009.3 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.43, ALogP 4.1, HBA 4, HBD 1, PSA 54.56, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1)C(N)=O
InChIKey: CWEISCOCKRHHOU-WBOAURGESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 904.08, ALogP 2.39, HBA 8, HBD 7, PSA 245, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)Nc1ccc([N+](=O)[O-])c2nonc12)C(N)=O
InChIKey: OGFPGPAOTNQCPW-IHNSPGRYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 963.07, ALogP 2.51, HBA 13, HBD 7, PSA 309.99, QED 0.04
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2Cl)C1
InChIKey: BXTHDFVMVOKYQK-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 298.73, ALogP 0.78, HBA 4, HBD 3, PSA 103.86, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/C[C@@H]1CN(Sc2ccccc2[N+](=O)[O-])C[C@H](n2nc(C)c3c(Cl)c4cc(OC)ccc4nc32)O1
InChIKey: UPDISUVQPKSYEW-SOBDKCRDSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 598.08, ALogP 5.88, HBA 11, HBD 0, PSA 121.85, QED 0.08
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: JPUTZCOAZTZEHB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 378.9, ALogP 4.85, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): Cc1cc(-c2ncco2)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: VDNHFRIBVSEFJN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 492.97, ALogP 5.02, HBA 8, HBD 2, PSA 127.33, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(-c2ncco2)c1
InChIKey: WIDWAOUINOXRGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 492.97, ALogP 5.02, HBA 8, HBD 2, PSA 127.33, QED 0.39
Compound (SMILES): O=C(O)CC[C@H](C(=O)NCCOCCOCCNC(=O)[C@H](CCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: QYGVWIKNPVFLJG-NBHUNHBSSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1191.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CO)C2
InChIKey: RNUCRXHRBPLYTA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): OC[C@@H]1Cc2ccccc2CN1
InChIKey: ZSKDXMLMMQFHGW-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 163.22, ALogP 0.69, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): OC[C@H]1Cc2ccccc2CN1
InChIKey: ZSKDXMLMMQFHGW-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 163.22, ALogP 0.69, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): c1csc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)c1
InChIKey: XQHBRYRWTUEGGP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 442.63, ALogP 6.54, HBA 4, HBD 0, PSA 17.4, QED 0.32
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)c3ccccc32)cc1
InChIKey: APRJHJYYESZCHN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.57, ALogP 5.91, HBA 3, HBD 0, PSA 11.41, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1C1(O)CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: TWXBHMQLKGPCTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.6, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: AHMTUOXFDOXCQD-PDIWNELESA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.43, ALogP 6.06, HBA 3, HBD 3, PSA 103.7, QED 0.28
Compound (SMILES): C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: MPBRZZHJEMVQIC-VVMVZBAXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 493.99, ALogP 5.4, HBA 3, HBD 3, PSA 103.7, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(C)c2C1O3
InChIKey: BLDNOAIVFGARLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 6109.7 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Oc4ccccc4)ccc2C1O3
InChIKey: QELYJMWPIJVOGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 1959.3 nM (pChEMBL 5.710000038146973)
Descriptors: MW 454.53, ALogP 5.89, HBA 5, HBD 1, PSA 63.79, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)CC(CC(=O)O)C(=O)O)[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NBRLADMQSZWKGO-JRSXHVCQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 546.42, ALogP 6.2, HBA 3, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): NCC[C@H]1C[C@H]1c1c[nH]cn1
InChIKey: OTBYLNCJHFPRTL-NKWVEPMBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 151.21, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): COc1cc(Br)ccc1CC(C)N
InChIKey: YWONMRKCBJPFCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 244.13, ALogP 2.35, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): O=C(O)CCC(CCCCS)C(=O)O
InChIKey: QFKHEJQVTSTWPJ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 220.29, ALogP 1.65, HBA 3, HBD 3, PSA 74.6, QED 0.43
Compound (SMILES): C=CCCCCCCCC(OC(=O)N(CC=C)CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)c1ccccc1
InChIKey: PJIFMUQUMPZNDO-FAMQDRCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 634.81, ALogP 6.73, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): C=CCCCCCCCCOC(=O)N(CC=C)CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: YCRORUJANKXFGD-QXUAYGSHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 558.72, ALogP 4.99, HBA 7, HBD 2, PSA 106.56, QED 0.19
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(CC(c2ccccc2)c2ccccc2)C1
InChIKey: KWABXRJYGGENTG-YLJYHZDGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 354.41, ALogP 1.76, HBA 4, HBD 3, PSA 103.86, QED 0.73
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- diprenorphine from mu-receptor expressed in HEK 293 cells
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): C[C@@H](C(=O)O)N(C/C=C/c1cccc(Oc2ccccc2)c1)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: MUFCIUWBEWTJNH-JYCWJQHDSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.61, ALogP 7.77, HBA 4, HBD 1, PSA 59, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NBRLADMQSZWKGO-CNDZOEFASA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.42, ALogP 6.2, HBA 3, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIKey: BKESLFARDNPTHZ-JQHOUQQFSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2092.4
Compound (SMILES): O=C(O)CCC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)CCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: GMWISMKBOHJMGC-LKVPSEKJSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1461.81
Compound (SMILES): O=C(O)CCC(=O)NCCCC[C@H](C(=O)NCCCOCCCCOCCCNC(=O)[C@H](CCCCNC(=O)CCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: XHBSFRAUQIWDEP-PUDMGXRYSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1445.81
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21
InChIKey: GQHCFYPVCATDJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 307.35, ALogP 1.65, HBA 4, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CC(N)Cc1ccc(Br)cc1
InChIKey: SMNXUMMCCOZPPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 214.11, ALogP 2.34, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(O)CCC(=O)NCCCC[C@H](C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MQHMUHDMZZORGD-IEPOFJRRSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1441.86
Compound (SMILES): O=C(O)CCC(=O)NCCCC[C@H](C(=O)NCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NYUXDXHMSNLIKP-GKGRFCPGSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1389.7
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZMHWWLNGSXCFPD-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.42, ALogP 1.75, HBA 9, HBD 3, PSA 113.52, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(S(=O)(=O)C(C)C)c1
InChIKey: UVUWLXDVDIDTJA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 532.07, ALogP 4.55, HBA 8, HBD 2, PSA 135.44, QED 0.46
Compound (SMILES): CCCS(=O)(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: KPNPQTMBAQGOSY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 532.07, ALogP 4.55, HBA 8, HBD 2, PSA 135.44, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(S(C)(=O)=O)c1
InChIKey: CAMTYBNKRSCYOA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 504.01, ALogP 3.77, HBA 8, HBD 2, PSA 135.44, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)N(C)CC(C)(C)C)c1
InChIKey: OOYXLYGKDANTPG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 553.11, ALogP 5.49, HBA 7, HBD 2, PSA 121.61, QED 0.4
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: QCKRJTMYXCHUDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 7121.2 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.4, ALogP 3.71, HBA 4, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WCFYDVIQAOFHDK-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7691.3 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): N[C@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-UHNVWZDZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFPIEKGCAIJSAU-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 6698.85 nM (pChEMBL 5.170000076293945)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: BINXAIIXOUQUKC-HGKBCKHUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 562.69, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): CC1CCCCCCCCCCOC(=O)N(CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C1
InChIKey: NASQVRVEBVOVLH-OIPMRRPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 560.73, ALogP 5.05, HBA 7, HBD 2, PSA 106.56, QED 0.48
Compound (SMILES): O=C(O)C[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: VJJJQZSYNSSPCY-LAZBEUIPSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1235.48
Compound (SMILES): O=C(O)C[C@H](C(=O)NCCCOCCCCOCCCNC(=O)[C@H](CC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: CLLXUUPUZWQJBH-NNWGKPCOSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1219.49
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OC(C)C)c34)OC21
InChIKey: QPMSDLVPDBQHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 4058 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)cc34)OC21
InChIKey: IWGSNHPEKKRXQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 10766.6 nM (pChEMBL 4.96999979019165)
Descriptors: MW 320.39, ALogP 3.93, HBA 3, HBD 1, PSA 37.49, QED 0.74
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COC(=O)[C@H](CCCCNC(N)=O)N(C/C=C/c1cccc(Oc2ccccc2)c1)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: REGDNJPJOFTQAQ-PVTOMQRISA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 619.76, ALogP 7.68, HBA 6, HBD 2, PSA 103.12, QED 0.09
Compound (SMILES): CC(C)n1c2ccccc2c2cc(NC(=O)CCN3CCCC3)ccc21
InChIKey: YORAWTCNKKJYGI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 349.48, ALogP 4.8, HBA 3, HBD 1, PSA 37.27, QED 0.72
Compound (SMILES): Cc1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: RFGAQVIVJYKHHC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): CC(C)n1c(=O)c2ccc(NC(=O)CN(C)C)cc2c2ccccc21
InChIKey: CAXHILOLIJMQKD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.42, ALogP 3.24, HBA 4, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2
InChIKey: DYCDNKQNLQYZCD-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNCC1CN2
InChIKey: DYCDNKQNLQYZCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ADRDWKBFXHXFGK-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of Opioid receptor mu 1 mu 1 by the displacement of mu-selective [3H]DAGO from brain membrane preparations.
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 626.71, ALogP -0.53, HBA 8, HBD 8, PSA 243.04, QED 0.11
Compound (SMILES): CC1SC(Sc2ccc([N+](=O)[O-])cc2)C(O)C(O)C1O
InChIKey: RHBPTCMSKRVGLF-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for the inhibitory activity against alpha-L-fucosidase from bovine epididymis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 317.39, ALogP 1.23, HBA 7, HBD 3, PSA 103.83, QED 0.57
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
InChIKey: NEBCAMAQXZIVRE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](C/C=C/C(C)=O)O3)c(Cl)c2c1
InChIKey: SAXOSBLLZYFWHJ-OHNKKSECSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 568.06, ALogP 5.91, HBA 10, HBD 0, PSA 112.62, QED 0.11
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(CCc2ccccc2)C1
InChIKey: IMJOFZFQWDCAMA-BXUZGUMPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.31, ALogP 0.17, HBA 4, HBD 3, PSA 103.86, QED 0.71
Compound (SMILES): CC(C)n1c(=O)c2ccc(NC(=O)Cc3ccncc3)cc2c2ccccc21
InChIKey: GQYYAONVTHHUJP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.44, ALogP 4.31, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(CC2CCCCC2)C1
InChIKey: VQUNIUHPBKGZPS-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 270.33, ALogP 0.51, HBA 4, HBD 3, PSA 103.86, QED 0.69
Compound (SMILES): CCn1c(=O)c2ccc(NC(=O)CN(C)C)cc2c2ccccc21
InChIKey: XHYODIHHGBANJG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.4, ALogP 2.67, HBA 4, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CCn1c(=O)c2ccc(NC(=O)Cc3ccncc3)cc2c2ccccc21
InChIKey: AVGCFTCKHIHCOQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.41, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KCQUOFKAISTLEW-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CCn1c(=O)c2ccc(NC(=O)C(F)(F)F)cc2c2ccccc21
InChIKey: GYNPNAAWMCWDSP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 334.3, ALogP 3.68, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(/C=C/CN(C/C=C/c3cccc(Oc4ccc(C(C)(C)C)cc4)c3)[C@@H](CCC(=O)O)C(=O)O)c2)cc1
InChIKey: LYCPZXWTRUGGHA-IRINGIMKSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 675.87, ALogP 10.21, HBA 5, HBD 2, PSA 96.3, QED 0.13
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2cccnc12
InChIKey: IQGLGXDCPZEOFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.27, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COC(=O)[C@H](CCCCN)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: OMNYLWJEBSUDFO-UMSFTDKQSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 552.72, ALogP 6.52, HBA 6, HBD 1, PSA 74.02, QED 0.13
Compound (SMILES): CC1SC(OP(=O)([O-])OCc2ccccc2)C(O)C(O)C1O.[Na+]
InChIKey: HNGDVCZTMIXTRN-UHFFFAOYSA-M
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for the inhibitory activity against alpha-L-fucosidase from bovine epididymis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 350.33, ALogP 0.86, HBA 7, HBD 4, PSA 116.45, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(Cc4ccccc4)C(C)=O)C3)cc2)cc1
InChIKey: CYDOQDKDFWIELG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12
InChIKey: LSFRIVKFHJGLDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cn1c2ccccc2c2cc(NC(=O)C(F)(F)F)ccc21
InChIKey: IRNPBXOHJDFBQR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 292.26, ALogP 3.83, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: OTJLMCKZYTZHSP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor.
Measurement: Ki = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 360.5, ALogP 4.34, HBA 5, HBD 2, PSA 83.92, QED 0.58
Compound (SMILES): N#Cc1c(N2CC3CCC(CC3)C2)[nH]c2cccnc12
InChIKey: WPIBHKKDDHOPNG-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.35, ALogP 3.06, HBA 3, HBD 1, PSA 55.71, QED 0.86
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: FABDEVCIFFZYAX-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.52, ALogP 3.56, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(OC)c2)cc1
InChIKey: HDEHIKJIHIPSFM-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.52, ALogP 3.08, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(Cl)cc3Cl)c[nH]c2n1
InChIKey: FDEHJWACBLVMNI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): CCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AYIQEXRJCZXNJF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 437.46, ALogP 5.13, HBA 6, HBD 2, PSA 113.88, QED 0.38
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1
InChIKey: KFCBTVHEUXNGGS-WRALFONMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 458.6, ALogP 4.39, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1
InChIKey: XXHMBXNVVGDXGP-JCYRPKCISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.64, ALogP 4.26, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)CC1
InChIKey: ANEFYSGBRXOCQZ-WRALFONMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 440.61, ALogP 4.25, HBA 4, HBD 3, PSA 67.43, QED 0.51
Compound (SMILES): CCCCCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: RXCLBAPTAHWBHR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor.
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.58, ALogP 5.51, HBA 5, HBD 2, PSA 83.92, QED 0.41
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(COC)c2CC2CC2)ccc2c1O[C@@H](C(=O)O)CC2
InChIKey: PRRASNJIAWFDAA-GDLZYMKVSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity to leukotriene B4 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 551.71, ALogP 6.49, HBA 7, HBD 1, PSA 87.11, QED 0.23