lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: OMOVFSOWXBMKNT-NLFFAJNJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 551.62, ALogP 3.14, HBA 8, HBD 1, PSA 110.03, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)C(=O)N2CCCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1
InChIKey: NFAZKKMRAFRYGN-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 607.73, ALogP 4.74, HBA 8, HBD 1, PSA 110.03, QED 0.29
Compound (SMILES): O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1
InChIKey: BJZZDOLVVLWFHN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.46, ALogP 3.42, HBA 5, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): N=C(N)N(CCC[C@H](N)C(=O)O)[N+](=O)[O-]
InChIKey: ZXGQUZOHXHNDPE-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 219.2, ALogP -1.43, HBA 5, HBD 4, PSA 159.57, QED 0.18
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccncc4)n3)c(F)c2)CC1
InChIKey: GJKLVQZEKKBGFG-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.6, ALogP 3.65, HBA 9, HBD 1, PSA 126.83, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C)C(=O)N2CCCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1
InChIKey: PWOQHTKOSWRHKO-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.73, ALogP 5.04, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: ITKGTSPABAPZEV-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 614.76, ALogP 3.14, HBA 9, HBD 1, PSA 113.27, QED 0.34
Compound (SMILES): O=C(c1ccco1)N(c1ccnc(Cl)n1)C1CCN(CCc2ccccc2)CC1
InChIKey: MOLDJIBKRUSSPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 410.91, ALogP 4.08, HBA 5, HBD 0, PSA 62.47, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)c(F)c2)CC1
InChIKey: VTQGCRAVMHGNKF-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.53, ALogP 2.74, HBA 6, HBD 1, PSA 92.09, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: DYVVNTASPJCVQR-AVPFIXSGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 931.19, ALogP 3.31, HBA 11, HBD 8, PSA 248.87, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)OC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: GQFJXPWEFAOJFS-QWKGJOGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1183.43
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cncs4)n3)c(F)c2)CC1
InChIKey: PABJQFMRLMJUNF-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 568.63, ALogP 3.71, HBA 10, HBD 1, PSA 126.83, QED 0.28
Compound (SMILES): CCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FSPZCIKEKYKFNG-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 529.66, ALogP 3.83, HBA 7, HBD 1, PSA 100.8, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: OWOWCUYLFWUPFH-FIOLWHMYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant of compound was determined from affinity of compound towards Growth factor receptor bound protein 2 measured by fluorescence
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 999.97, ALogP -5.75, HBA 15, HBD 15, PSA 469.29, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(CP(=O)(O)O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: RSDGCDVVAVQOPH-TUQKNVKFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant of compound was determined from affinity of compound towards Growth factor receptor bound protein 2 measured by fluorescence
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 998, ALogP -5.54, HBA 14, HBD 15, PSA 460.06, QED 0.03
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: UTOYDNPOAJAXFI-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.63, ALogP 3.44, HBA 7, HBD 1, PSA 100.8, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: IDONGVNKVPYXAW-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 561.61, ALogP 4.26, HBA 8, HBD 1, PSA 113.94, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccccc1NCc1cc(=O)oc2cc(Cl)ccc12
InChIKey: BSYZJRHMVAGCGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): NC1CCN(CCc2ccccc2)CC1
InChIKey: BCEKLYJIVXGPLQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 204.32, ALogP 1.65, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CCOc1c(I)cc(COC)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: JLDVWHYENOPQNP-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 521.4, ALogP 4.68, HBA 6, HBD 3, PSA 75.64, QED 0.25
Compound (SMILES): CCOc1c(I)cc(C)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: PFNJZXRHUMAXKS-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 491.37, ALogP 4.84, HBA 5, HBD 3, PSA 66.41, QED 0.3
Compound (SMILES): CCOc1c(I)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: MSXKMGXVYJAPPL-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 603.24, ALogP 5.14, HBA 5, HBD 3, PSA 66.41, QED 0.23
Compound (SMILES): CNC(=O)c1c(SSc2[nH]c3ccccc3c2C(=O)NC)[nH]c2ccccc12
InChIKey: YEIGAHPQUUHSPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.52, ALogP 4.17, HBA 4, HBD 4, PSA 89.78, QED 0.37
Compound (SMILES): Cc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: BURNZYZOLVHFAX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.81, ALogP 3.98, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: WJYHBGLBODZTIS-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 582.64, ALogP 4.15, HBA 8, HBD 1, PSA 124.59, QED 0.28
Compound (SMILES): CC(C)C(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NLKWDBAORLNPOM-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 543.68, ALogP 4.07, HBA 7, HBD 1, PSA 100.8, QED 0.43
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: GTCWHEIFXOCMPS-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.49, ALogP 2.01, HBA 7, HBD 1, PSA 97.72, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1OC
InChIKey: GCUDDJNJGDEKFU-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 623.73, ALogP 4.36, HBA 9, HBD 1, PSA 119.26, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: QRIOKEQMTYUQCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Cl)CC3)cc2N1
InChIKey: YZWZYPOWFMWSAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.95, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCOc1c(I)cc(CO)cc1CNCCCNc1cc(O)c2ccccc2n1
InChIKey: VKIJAUFMRAGGCB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.37, ALogP 4.03, HBA 6, HBD 4, PSA 86.64, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)no1
InChIKey: KZTWMKSSZOCWBC-UVHMKAGCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.94, ALogP 5.22, HBA 7, HBD 2, PSA 109.84, QED 0.29
Compound (SMILES): COC(=O)C(Oc1c(OC)cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc1OC)c1ccccc1
InChIKey: CWKDMVUBHBOZPH-MZJWZYIUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.92, ALogP 4.12, HBA 8, HBD 2, PSA 115.68, QED 0.26
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NC3CCCC3)ncnc21
InChIKey: CNQPYIAZJVGLBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 328.81, ALogP 3.28, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: DLLYJIKYBNYCMK-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 557.63, ALogP 4.27, HBA 7, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2[C@@H](c3ccccc3)CN3O[C@H](c4ccccc4)C[C@@H]23)CC1
InChIKey: VXZZROBKPJSXEG-WZJLIZBTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.73, ALogP 6.34, HBA 7, HBD 0, PSA 88.39, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)c1cccc(N(C)C)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BYZDFNOLEVZVON-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 606.74, ALogP 4.41, HBA 8, HBD 1, PSA 104.04, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: VLXWVBQUFMWSBK-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 642.57, ALogP 5.1, HBA 7, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: KQMLIJMCXXSYMR-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 628.7, ALogP 4.18, HBA 10, HBD 2, PSA 152.27, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCCCC4)n3)c(F)c2)CC1
InChIKey: DGZDBBMLJBXTPJ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 581.69, ALogP 5.03, HBA 8, HBD 1, PSA 113.94, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCCC4)n3)c(F)c2)CC1
InChIKey: ZYECDSFAIRQISQ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 581.69, ALogP 4.71, HBA 8, HBD 1, PSA 113.94, QED 0.32
Compound (SMILES): CC(Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1Cl
InChIKey: PIIODZJTBYKNPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.87, ALogP 3.97, HBA 6, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: DMYQQPUOQMOFJU-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 545.59, ALogP 3.3, HBA 6, HBD 4, PSA 153.11, QED 0.25
Compound (SMILES): CC(C(=O)N(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: XLEFMWGJZYENQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.34, ALogP 3.55, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cn1c2c(c3ccccc31)C(=O)C(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2
InChIKey: QVVCROYVEPNUOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.51, ALogP 4.66, HBA 4, HBD 0, PSA 42.31, QED 0.58
Compound (SMILES): CC(C(N)=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: MRGROCIVLXFMNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 243.28, ALogP 3.08, HBA 1, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): CNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: DNQAFDJWIJBBBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 257.31, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccccc2)cc1
InChIKey: SVAIHUDRBSNKFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 240.3, ALogP 3.63, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1
InChIKey: WQIHPFWFDAYEED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.42, ALogP 3.31, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CC(C)CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: ARDDCPMFWUUFHR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.64, ALogP 4.01, HBA 7, HBD 1, PSA 100.8, QED 0.37
Compound (SMILES): CC(Nc1ncnc2c1nnn2Cc1ccccc1)c1ccccc1
InChIKey: KCTZTNAKDSPLKR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.4, ALogP 3.44, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: SGZAPZZACULLGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 392.86, ALogP 2.43, HBA 5, HBD 2, PSA 102.4, QED 0.5
Compound (SMILES): CCC(CC1CNc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: QOBQCACCWAZPBR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.51, ALogP 1.98, HBA 8, HBD 6, PSA 187.76, QED 0.3
Compound (SMILES): O=C(NC1CCN(CCc2ccccc2)CC1)c1ccoc1
InChIKey: WKVJYJUCSNOOAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C(c1ccoc1)N(c1cccc2nsnc12)C1CCN(CCc2ccccc2)CC1
InChIKey: GQXSRXVMAXBIJK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 432.55, ALogP 4.64, HBA 6, HBD 0, PSA 62.47, QED 0.44
Compound (SMILES): CC(CC1CNc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ISZMJIOSOYNEIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 1.59, HBA 8, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: BEDOPNJARNLRIQ-IKLBVQBUSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1232.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: QPKMJKVYEFFTIV-FRJIWBGSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 999.23, ALogP 2.38, HBA 13, HBD 9, PSA 300.77, QED 0.04
Compound (SMILES): Nc1ccc(Nc2ncnc3c2nnn3CCc2ccccc2)cc1
InChIKey: KZIVATWWPPVQOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.38, ALogP 2.79, HBA 7, HBD 2, PSA 94.54, QED 0.55
Compound (SMILES): CCn1ccnc1CC1COc2ccccc2O1
InChIKey: UXABARREKCJULM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): CNC(=O)C(C)c1ccc(-c2ccccc2)cc1
InChIKey: DYGPWPMLADQIMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 239.32, ALogP 3.2, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC(C(N)=O)c1ccc(-c2ccccc2)cc1
InChIKey: SBTKAQUIGOHIDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 225.29, ALogP 2.94, HBA 1, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): COCC(=O)N(C1CCN(CCc2ccccc2)CC1)N1CCCCC1
InChIKey: YTALCDLEGRVNKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 359.51, ALogP 2.57, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): COCC(=O)N(C1CCN(CCc2ccccc2)CC1)N1CCOCC1
InChIKey: JOADVEYKQBKMEK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 361.49, ALogP 1.42, HBA 5, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): O=C(c1ccco1)N(c1ccccn1)C1CCN(CCc2ccccc2)CC1
InChIKey: WEEGLWYPSROLFW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 375.47, ALogP 4.03, HBA 4, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SNSLNEUHPOXJDA-ZMINVXNYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1065.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: WYWLOAOJNGDLTH-MFMSSFFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1055.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NCC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: GWUHENVYUUSKFG-SHWUZLDPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 918.19, ALogP 4.21, HBA 11, HBD 7, PSA 229, QED 0.06
Compound (SMILES): CC(C)OCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: QGOCGFHDWWVQDU-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 557.62, ALogP 3.52, HBA 9, HBD 1, PSA 123.17, QED 0.33
Compound (SMILES): Nc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: YZWPLJSDDGTWJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 317.36, ALogP 2.6, HBA 7, HBD 2, PSA 94.54, QED 0.56
Compound (SMILES): Cc1ccnc(N(C(=O)c2ccco2)C2CCN(CCc3ccccc3)CC2)c1
InChIKey: NQCPDEKEHVGSIN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 389.5, ALogP 4.34, HBA 4, HBD 0, PSA 49.58, QED 0.63
Compound (SMILES): O=C(c1ccoc1)N(c1ccc(Cl)nc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BYXSOYBFGIAIKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 409.92, ALogP 4.68, HBA 4, HBD 0, PSA 49.58, QED 0.55
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(CC(=O)NC(CC(=O)O)c2ccccc2)C2CCCCC2)cc1
InChIKey: CPADDNAHPXAQNL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 570.69, ALogP 5.68, HBA 4, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): O=C(c1ccco1)N(C1CCN(CCc2ccccc2)CC1)N1CCCCC1
InChIKey: DRRKXLPUGWBKGJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 381.52, ALogP 3.83, HBA 4, HBD 0, PSA 39.93, QED 0.76
Compound (SMILES): CN(Cc1cnc2[nH]c(N)nc(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HLIXOCXUWGDBNP-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory constant of thymidylate synthase was determined in human AML cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 455.43, ALogP -0.02, HBA 9, HBD 5, PSA 204.49, QED 0.29
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: IMGJLQDFQCFWQP-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.44, ALogP 1, HBA 9, HBD 5, PSA 191.86, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[Cl-]
InChIKey: LFZRKSHVHAKJET-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 589.88, ALogP 8.16, HBA 5, HBD 0, PSA 68.95, QED 0.09
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3c(cc2C1=O)OCO3)C(=O)O
InChIKey: HGYBTJHBZBLHNW-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 566.61, ALogP 1.33, HBA 8, HBD 4, PSA 163.37, QED 0.26
Compound (SMILES): COc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)c1
InChIKey: NUJZKQGZZSYKDJ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 593.7, ALogP 4.35, HBA 8, HBD 1, PSA 110.03, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GATNKHOEINGPKG-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 593.7, ALogP 4.35, HBA 8, HBD 1, PSA 110.03, QED 0.31
Compound (SMILES): Cc1ccc(O)c(O)c1
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) by calcium imaging assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 124.14, ALogP 1.41, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2[C@@H](c3ccccc3)CN3OC4(CCCCC4)C[C@@H]23)CC1
InChIKey: BPMDYCAPYKCBNC-IWWXRALLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 588.75, ALogP 6.31, HBA 7, HBD 0, PSA 88.39, QED 0.19
Compound (SMILES): CC(C)CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: HUEYSTDACLDSKX-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 555.65, ALogP 4.18, HBA 8, HBD 1, PSA 113.94, QED 0.33
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PEIIBFVUZRSFNO-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): CCCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CO
InChIKey: JHZWCHHCPPHTLZ-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 249.35, ALogP 2.09, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C#CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GVOLBCKIYMYHBJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against human thymidylate synthase derived either from HeLa or KB cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.44, ALogP 0.23, HBA 10, HBD 5, PSA 210.54, QED 0.21
Compound (SMILES): O=C(c1ccoc1)N(c1cccnc1Cl)C1CCN(CCc2ccccc2)CC1
InChIKey: AGXOWHFNWHJFGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 409.92, ALogP 4.68, HBA 4, HBD 0, PSA 49.58, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: WWXKBJGNARCINN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.84, ALogP 3.49, HBA 8, HBD 1, PSA 111.66, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: KIJBCHNZHVYRIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.81, ALogP 3.44, HBA 8, HBD 1, PSA 111.66, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NN2C(=O)c3cccnc3C2=O)s1
InChIKey: LZESFUBKTSVDDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 326.32, ALogP -0.8, HBA 9, HBD 2, PSA 148.24, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)cc1Cl
InChIKey: AJSYJBAIWGZFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.34, ALogP 2.01, HBA 7, HBD 3, PSA 162.56, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1Cl
InChIKey: MLEBIRVQFXPOAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 512.78, ALogP 2.66, HBA 7, HBD 3, PSA 162.56, QED 0.44
Compound (SMILES): NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MXWDMEMBQABHHQ-DQEYMECFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 542.7, ALogP 4.31, HBA 7, HBD 2, PSA 110.8, QED 0.24
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CO
InChIKey: KXAPNAIRVGHCCW-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 247.34, ALogP 1.86, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C=CCN(CCC)[C@@H]1CCc2cccc(OC)c2C1=C
InChIKey: BSYRNMLPJKMPPC-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 271.4, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@H]1CO
InChIKey: KXAPNAIRVGHCCW-QWHCGFSZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 1.86, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: TYRQFXXHSFDACD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.85, ALogP 3.75, HBA 6, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cccc(Cl)c12
InChIKey: ZVGOSDYEZKTSSK-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)N(CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(=O)O)C2=O
InChIKey: FRRDNYNCIZOSSI-ZNZIZOMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.68, ALogP 2.39, HBA 7, HBD 4, PSA 154.14, QED 0.22
Compound (SMILES): CC/N=c1\nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)s1
InChIKey: VHMAWSDZUGOZGM-VHEBQXMUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration for displacement of [3H]-CCPA from human adenosine A1 receptor after 60 min
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.44, ALogP 4.14, HBA 4, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): Nc1ccc(CNc2ncnc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: HYFYFRJEAWGYBG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.83, ALogP 3.12, HBA 7, HBD 2, PSA 94.54, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NCc2cc(=O)oc3cc(Cl)ccc23)s1
InChIKey: GKSHXHOOVHLDDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.82, ALogP 1.56, HBA 8, HBD 2, PSA 128.18, QED 0.66
Compound (SMILES): O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: OGCPEHODJCLVCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of recombinant HIV-1 protease expressed in Escherichia coli strain D1210
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.95, ALogP 5.18, HBA 3, HBD 1, PSA 40.54, QED 0.35
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: BBDDLPOYPXNOTL-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 3, PSA 116.17, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@@H](N)[C@H]1NC(C)=O
InChIKey: ZXZWQHMARLSKTR-RAIGVLPGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.38, ALogP -0.17, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: WXUVUNVAKIBKMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 427.51, ALogP 2.16, HBA 6, HBD 1, PSA 99.26, QED 0.54
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: XTKDYHQTGMASTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 348.41, ALogP 3.1, HBA 6, HBD 2, PSA 104.12, QED 0.52
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)OCSC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: GXTOWQBJSRKFNT-PBNFGYOVSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn)
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1292.74
Compound (SMILES): O=c1oc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: RNOPBQIFBZWZFH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 291.23, ALogP 3.87, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: ZFCOHUXSAMOVMV-VXKWHMMOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.68, ALogP 2.43, HBA 7, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): O=C1NS(=O)(=O)N(Cc2ccccc2-c2ccccc2)c2ccccc21
InChIKey: XJYGVDVDXDQTNB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.43, ALogP 3.35, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: HKMBLJVHVBJAIH-VGPOZDALSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 638.93, ALogP 6.83, HBA 8, HBD 4, PSA 125.68, QED 0.06