lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC(CN1CCCCC1)OC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)C
InChIKey: ZXLCGASABXGHLF-LOACHALJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.01, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: OQAHHWOPVDDWHD-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 360.45, ALogP 2.55, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): Br.Oc1noc2c1CNCC2
InChIKey: SFAVNCAJEGVFMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WODATDPNMUWSHD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.44, ALogP 0.44, HBA 5, HBD 3, PSA 132.35, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HHCXOFYGBAPOJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.41, ALogP 0.39, HBA 5, HBD 3, PSA 132.35, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GCQZFVAHUZIDRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: BDLSLORLEPSOGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.39, ALogP -0.43, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2C12OCCS2
InChIKey: ZIBIJMUZBVWSHR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 207.25, ALogP 1.55, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCOc1noc2c1CN(C)CC2.Cl
InChIKey: AQYXZOFAYAWXHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 182.22, ALogP 1.06, HBA 4, HBD 0, PSA 38.5, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: UCAGLBKTLXCODC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I by esterase assay method.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 201.2, ALogP 0.03, HBA 3, HBD 2, PSA 97.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: RYKHXKKLCRPAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 201.25, ALogP -0.13, HBA 3, HBD 2, PSA 80.39, QED 0.71
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CO)cc1
InChIKey: UULCVOIRJRJPQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 187.22, ALogP -0.17, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): N=C1CCCCN1
InChIKey: DHGUMNJVFYRSIG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 98.15, ALogP 0.74, HBA 1, HBD 2, PSA 35.88, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2cc(C(N)=O)c(Cl)nn2)cc1Cl
InChIKey: VAMYFJTZLUVTRH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.11, ALogP 2.42, HBA 4, HBD 1, PSA 92.66, QED 0.92
Compound (SMILES): NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nnc1Cl
InChIKey: RBQBBPDFRVGOII-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 278.65, ALogP 1.8, HBA 5, HBD 1, PSA 112.01, QED 0.68
Compound (SMILES): CN(N=O)c1cc(O)ccc1O
InChIKey: HCJOLYFWJWJPTJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.15, ALogP 1.22, HBA 4, HBD 2, PSA 73.13, QED 0.4
Compound (SMILES): Nc1ccccc1S(N)(=O)=O
InChIKey: YAZSBRQTAHVVGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=N
InChIKey: BWSMJWLWXNCHHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 hydrase assay method.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 194.24, ALogP -1.39, HBA 6, HBD 2, PSA 101.83, QED 0.57
Compound (SMILES): Nc1nnc(S(N)(=O)=O)s1
InChIKey: VGMVBPQOACUDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 180.21, ALogP -1.23, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): Nc1cccc(S(N)(=O)=O)c1
InChIKey: JPVKCHIPRSQDKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 hydrase assay method.
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): NC1=Nc2ccccc2CC1
InChIKey: RREBANHDFAXBEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 146.19, ALogP 1.62, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): CCCC1CCN=C(N)C1
InChIKey: MEFVVPMWEUFYGI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CC1CCCC(N)=N1
InChIKey: UTJJCBMDCZDYKT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: HCODCRHNVCTCTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 298.11, ALogP 0.52, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): O=C(C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)c1ccccc1
InChIKey: HXTLHHVZELOINL-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.43, HBA 5, HBD 0, PSA 76.57, QED 0.33
Compound (SMILES): O=C(C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: UZCLXQXFQFMTQU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 1.88, HBA 6, HBD 0, PSA 97.82, QED 0.39
Compound (SMILES): COc1cccc2c1C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: GZOGCNNEJTVACM-NHYWBVRUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement phorbol 12,13-dibutyrate(PDBU) binding from recombinant Protein kinase C alpha
Measurement: Ki = 7162 nM (pChEMBL 5.139999866485596)
Descriptors: MW 292.38, ALogP 1.19, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): Nc1nc(N)c2c([S+]([O-])c3ccc(Cl)c(Cl)c3)cccc2n1
InChIKey: MIZPOFIVXQCJFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 353.23, ALogP 3.27, HBA 5, HBD 2, PSA 100.88, QED 0.69
Compound (SMILES): C/C(=C\Cn1sc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: RRVRHCAQOOJKLM-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.5, ALogP 5.26, HBA 7, HBD 1, PSA 90.12, QED 0.37
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl
InChIKey: OOIFSTYDVQDIPJ-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 52.3, QED 0.77
Compound (SMILES): C[C@H](N)Cc1c2ccoc2c(Br)c2ccoc12.Cl
InChIKey: YDIDKNSMQNPNFC-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2c(Br)c2ccoc12.Cl
InChIKey: YDIDKNSMQNPNFC-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): CC1CC(N)=NC(C)C1
InChIKey: RRCBYANJUIVMJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1OC)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: DLMIREIQJNSNMF-URXFXBBRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement phorbol 12,13-dibutyrate(PDBU) binding from recombinant Protein kinase C alpha
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.62, ALogP 4.29, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: OBEJTRHPRSRHSZ-JSGCOSHPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 262.35, ALogP 1.18, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): COC(=O)C1=CCCN(C)C1
InChIKey: HJJPJSXJAXAIPN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: DZCIWZYDWLPKEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 259.31, ALogP 1.07, HBA 6, HBD 2, PSA 97.07, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: KOIZYLPTQAKUHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 289.34, ALogP 1.05, HBA 7, HBD 2, PSA 106.3, QED 0.81
Compound (SMILES): Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1
InChIKey: GBVQWZXJDIIUCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.4, ALogP 2.78, HBA 6, HBD 2, PSA 111.96, QED 0.57
Compound (SMILES): CC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1
InChIKey: MWKDWLUBJYUDKU-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 1.61, HBA 6, HBD 0, PSA 97.82, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: OETFRCASQSHMLL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.16, HBA 5, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): CCC1CC(C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: OEPZGYKIBZAXIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): CC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: XFVHCXVBLVMUSO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.25, ALogP 3.73, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C(F)(F)F)cc1
InChIKey: ROTRAHDYGVFVQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 285.27, ALogP 1.89, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): COc1noc2c1CN(C)CC2.Cl
InChIKey: TUTIKEIKWZZHKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 168.2, ALogP 0.67, HBA 4, HBD 0, PSA 38.5, QED 0.62
Compound (SMILES): CC#CCOc1noc2c1CNCC2.Cl
InChIKey: FFSBYSXQVCTLTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 192.22, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.7
Compound (SMILES): Cc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: VODVTOKGXQMTDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: IVICPTLSOMKNRU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2.Cl
InChIKey: OOXVNBHFUWKZMY-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C=C(Br)COc1noc2c1CNCC2.Cl
InChIKey: OHKWDPCVXYOQLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.1, ALogP 1.61, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): C#CCOc1noc2c1CNCC2.Cl
InChIKey: VEOVHJYFYPNTIP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 178.19, ALogP 0.33, HBA 4, HBD 1, PSA 47.29, QED 0.66
Compound (SMILES): C[C@H](N)Cc1c2ccoc2cc2ccoc12.Cl
InChIKey: NEXBRZPFGXOCSI-QRPNPIFTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 215.25, ALogP 3.07, HBA 3, HBD 1, PSA 52.3, QED 0.71
Compound (SMILES): C/C=C/COc1noc2c1CNCC2.Cl
InChIKey: AAKMJFSTMUYOCW-SQQVDAMQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.23, ALogP 1.28, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): CC(C)COc1noc2c1CNCC2.Cl
InChIKey: ASLGIQYPFOFVJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.25, ALogP 1.36, HBA 4, HBD 1, PSA 47.29, QED 0.79
Compound (SMILES): COc1noc2c1CNCC2.Cl
InChIKey: SCPYRRZFPGLILV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 154.17, ALogP 0.33, HBA 4, HBD 1, PSA 47.29, QED 0.63
Compound (SMILES): C[C@@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2.Cl
InChIKey: DHIOYGIRMDZYNH-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 287.28, ALogP 2.46, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: KDIRIFZBLUSLJU-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]- PDBu from recombinant PKC alpha expressed in baculovirus
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 398.59, ALogP 4.28, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCC1CC(CC)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: FWJAPKPHDLQMKB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 325.33, ALogP 4.9, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): COc1c2occc2cc2ccc(=O)oc12
InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): COc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: IANXQZFGCPHWLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 247.3, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CCCC2)cc1
InChIKey: PWUCBVLHDKLBIN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.49, ALogP 3.17, HBA 4, HBD 2, PSA 50.72, QED 0.61
Compound (SMILES): CC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: FSFOZWCLUWCAGS-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.16, HBA 5, HBD 0, PSA 76.57, QED 0.41
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VCUZIINFCYWRJH-SNXMAQIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1044.05
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: KLTBXEYFWQXDEU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 392.29, ALogP 3.76, HBA 6, HBD 2, PSA 89.23, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: VBVURTIHSKZQNP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 273.38, ALogP 2.17, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CC(CCc1ccc(F)cc1)NCC(O)COc1ccc(CCOCC2CCC2)cc1
InChIKey: CGLAXSYMFVYKRL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.58, ALogP 4.54, HBA 4, HBD 2, PSA 50.72, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc2cccnc12
InChIKey: ZTYZEUXZHGOXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I by esterase assay method.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 208.24, ALogP 0.88, HBA 3, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1
InChIKey: MMMVJJCCSPZNKF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.48, ALogP 4.13, HBA 7, HBD 2, PSA 98.46, QED 0.59
Compound (SMILES): CCCOc1noc2c1CNCC2.Cl
InChIKey: VWGWXSCTVZCITH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): CC(C)Oc1noc2c1CNCC2.Cl
InChIKey: MLYAUOKINLUHRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.16, ALogP 0.29, HBA 4, HBD 2, PSA 120.32, QED 0.82
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: KLCSZLKQTXQCTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 247.3, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): C[C@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2.Cl
InChIKey: OOXVNBHFUWKZMY-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1CC(C)N
InChIKey: WPGOTSORDNBMHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 263.26, ALogP 2.61, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Known Inhibitors of Carbonic Anhydrase: Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), 199-229, 2004. Methods for determining the carbonic anhydrase inhibitory activity of a compound, i.e. whether a compound can be classified as a CAI, are known in the art and may usefully identify further compounds which may be suitable for use in the present invention. Exemplary methods and levels of activity required for consideration as CAIs are described in US 20020022245 and the references cited therein, the contents of which are incorporated herein by reference, in particular Supuran et al, European Journal of Medicinal Chemistry, 1998, 33, 577-594 and Scozzafava et al, Journal of Medicinal Chemistry, 1999, 42 25, 3690-3700).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): NC1=NC(C(F)(F)F)CCC1
InChIKey: RZKJKWXGHDDBCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 166.15, ALogP 1.46, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1
InChIKey: NCLZDLNUFXETQQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 242.29, ALogP 0.74, HBA 6, HBD 2, PSA 103.79, QED 0.76
Compound (SMILES): CCCCOc1noc2c1CNCC2.Cl
InChIKey: VBPWSRUTFRJWCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.25, ALogP 1.5, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): CCOc1noc2c1CNCC2.Cl
InChIKey: DGMPKWQBFSQOEW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.71
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OCc1ccccc1
InChIKey: ZTXWMSHQWBOWEF-WSLMXDOOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1006.08
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: RLVGAUVBYHQYKU-OAHAANARSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1051.07
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KQEVQYJWCZRLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 251.1, ALogP 0.68, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: HVFBADWBKHAPKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 190.2, ALogP 0.06, HBA 3, HBD 2, PSA 86.18, QED 0.61
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-VTZDEGQISA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): Nc1nc(N)c2c(S(=O)(=O)c3ccc4ccccc4c3)cccc2n1
InChIKey: GVFOXCQJLIDWKA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.4, ALogP 2.78, HBA 6, HBD 2, PSA 111.96, QED 0.57
Compound (SMILES): CC(CCc1ccccc1)NCC(O)COc1ccc(CCOCC2CCC2)cc1
InChIKey: IYSSLVYNZYSAIT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.59, ALogP 4.4, HBA 4, HBD 2, PSA 50.72, QED 0.45
Compound (SMILES): CC(CN1CCCCC1)OC(=O)[C@@H]1CCCN1C(=O)C(=O)c1ccccc1
InChIKey: ILUNHFJNZYNQAL-DAFXYXGESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 2.28, HBA 5, HBD 0, PSA 66.92, QED 0.44
Compound (SMILES): CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: FLOSMHQXBMRNHR-QPJJXVBHSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 236.28, ALogP -1.42, HBA 6, HBD 1, PSA 107.41, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of hydratase-activity of human erythrocytes CA2 by CO2-hydration method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): CC1(C)CCN=C(N)C1
InChIKey: XVBNDSQIBBHCMM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCOc2ccccc2)c1
InChIKey: FLSFYHOJHGHMRO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.43, ALogP 2.33, HBA 7, HBD 2, PSA 98.46, QED 0.78
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1
InChIKey: DTCVPDIPNHNHBR-RVDMUPIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.46, ALogP 4.84, HBA 7, HBD 1, PSA 103.26, QED 0.37
Compound (SMILES): Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: KRVABEGPNKGLOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 319.29, ALogP -0.42, HBA 5, HBD 3, PSA 146.34, QED 0.63
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1
InChIKey: IFLSKJWEERCMHE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 235.27, ALogP 1.01, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CCCC1CCCC(N)=N1
InChIKey: CISAVHFVACXGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 140.23, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CNC1=NCCCC1
InChIKey: COYBWDBKVQRBJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 112.18, ALogP 0.79, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): CCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: PCJOVXVEEYNISX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 273.38, ALogP 2.21, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): NC1=NC(C2CCCCC2)CCC1
InChIKey: IWONLBSAXYOQRL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 180.29, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): NC1=NCCC(C(F)(F)F)C1
InChIKey: HTZZMLFQUNRRMS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 166.15, ALogP 1.32, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1
InChIKey: ONYNMSUZCIJSTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 235.27, ALogP 1.01, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): Nc1nc(N)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2n1
InChIKey: YZGNBVHOUIRZIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.77, ALogP 2.63, HBA 5, HBD 3, PSA 106.92, QED 0.69
Compound (SMILES): NCc1ccc(S(N)(=O)=O)cc1
InChIKey: TYMRLRRVMHJFTF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 186.24, ALogP -0.21, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 206.65, ALogP 0.57, HBA 3, HBD 2, PSA 86.18, QED 0.66
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1
InChIKey: NBJSNAGTUCWQRO-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): CC(C)NCC(O)COc1ccc(C[S+]([O-])CC2CC2)cc1
InChIKey: KALNDAPKXOYQKD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 325.47, ALogP 2.08, HBA 4, HBD 2, PSA 64.55, QED 0.65
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)c2ccc(F)cc2)c1
InChIKey: QEBGHDQZHNGVNR-ZMOGYAJESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity in rat hepatic membrane at a concentration of 50 uM using pNPP as the substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 567.5, ALogP 5.96, HBA 7, HBD 1, PSA 103.26, QED 0.23