lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: RSYPCTBZDPFLMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.38, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.76
Compound (SMILES): CN(C)C(=O)COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: STLUNXRVUUXURL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 356.81, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)n(S(=O)(=O)c3ccccc3)c2c1
InChIKey: PENNZDUUDGKRPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 1.53, HBA 6, HBD 1, PSA 108.46, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cccc2n1
InChIKey: SEARGORSCMRXLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Wild-type human DHFR
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): COc1ccccc1CNCC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: GVVBQMBHLKJFRI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 511.67, ALogP 3.82, HBA 5, HBD 3, PSA 72.63, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)c(F)c1
InChIKey: OBRCAKGVHQFHGX-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 502.57, ALogP 1.52, HBA 6, HBD 3, PSA 142.65, QED 0.37
Compound (SMILES): CNc1cc2c(Nc3cccc(C)c3)ncnc2cn1
InChIKey: CCLWZSQAMSFYER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine/glutamic acid copolymer phosphorylation by epidermal growth factor receptor prepared of human A431
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 265.32, ALogP 3.12, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccccc1
InChIKey: VBQUDDWATQWCPP-UHFFFAOYSA-N
Target: PC4 and SFRS1-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: O75475
Assay: Binding affinity to N-terminal His10-tagged LEDGF/P75 PWWP domain (1 to 110 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for overnight by NMR analysis
Measurement: Kd = 370000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 170.23, ALogP 1.48, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Oc1nc2cc(Cl)ccc2cc1-c1ccccc1
InChIKey: CAPOPJHZFVWDLK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Nc1ccc2cc(S(N)(=O)=O)oc2c1
InChIKey: XOQWLQCRELKNGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 212.23, ALogP 0.66, HBA 4, HBD 2, PSA 99.32, QED 0.68
Compound (SMILES): Nc1ccc2oc(S(N)(=O)=O)cc2c1
InChIKey: CQPVSEQFPABIRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 212.23, ALogP 0.66, HBA 4, HBD 2, PSA 99.32, QED 0.68
Compound (SMILES): O=C(O)[C@H]1CCS[C@@H]2CCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
InChIKey: HSNXSUNHPADRNW-XUWVNRHRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]2SCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: HSNXSUNHPADRNW-VGWMRTNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(O)COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: HVMADJMXQDCFJE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.74, ALogP 3.72, HBA 4, HBD 2, PSA 79.65, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)cc1)c1ccccc1-c1ccccc1
InChIKey: OIOWQZHYLNNEAS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.56, ALogP 6.68, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1
InChIKey: HJPWRDMWCBCSDO-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 456.57, ALogP 1.58, HBA 5, HBD 3, PSA 133.42, QED 0.39
Compound (SMILES): CCCCNC(=O)C(C)(C)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: OJXJSFDGWYHZTK-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.62, ALogP 4.7, HBA 6, HBD 2, PSA 85.31, QED 0.36
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c(C)ccc2n1
InChIKey: KYXGMQCZCITEBX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 422.53, ALogP 4.94, HBA 6, HBD 1, PSA 80.15, QED 0.5
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc([N+](=O)[O-])cc3)c(C)ccc2n1
InChIKey: OJTJUBMLBHMYFG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.37, ALogP 4.01, HBA 6, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): N[C@H]1C(=O)N(O)C[C@H]1c1ccccc1
InChIKey: YHKAKEGFOOGDFG-DTWKUNHWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.22, ALogP 0.33, HBA 3, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): O=S(=O)(Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12)c1ccccc1
InChIKey: ABCYBDLMCHAQLQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.88, ALogP 5.06, HBA 4, HBD 2, PSA 79.29, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: SYHUWOLKUIXQKV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.81, ALogP 3.63, HBA 4, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): Cc1c(S(N)(=O)=O)oc2cc(O)ccc12
InChIKey: HDSWKSYQNVHWFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 227.24, ALogP 1.09, HBA 4, HBD 2, PSA 93.53, QED 0.76
Compound (SMILES): Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DNBTYFIUBIQCSS-CLJLJLNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.06, ALogP 3.01, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: LEVZVXAGXROUGG-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 561.13, ALogP 4.22, HBA 5, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): NC1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2OCc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: FVLWZORNFHTJCP-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 609.17, ALogP 5.01, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): O=C1N(Cc2ccc(F)c(F)c2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: VYGFYOQPAGZNSF-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 607.68, ALogP 4.47, HBA 6, HBD 3, PSA 114.87, QED 0.2
Compound (SMILES): O=C1N(CCCc2ccc(Cl)cc2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: VEFNOXUMCKBHJC-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 634.2, ALogP 5.28, HBA 6, HBD 3, PSA 114.87, QED 0.16
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccccc3)ncn2)cc1
InChIKey: BZBCMKNPUNPRQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.34, ALogP 3.4, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CO)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PZLPJYDHCHHZDQ-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 533.07, ALogP 2.92, HBA 5, HBD 3, PSA 84.91, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCCCN(CC(=O)Cc3ccc(C(=N)N)cc3)C2=O)cc1OC
InChIKey: BPQSFHAKWPDIHD-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 502.59, ALogP 1.46, HBA 7, HBD 3, PSA 151.88, QED 0.33
Compound (SMILES): c1ccc(Cc2nc(-c3ccccc3)cn3cc(-c4ccccc4)nc23)cc1
InChIKey: GRAAEWCAOYIXQX-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.45, ALogP 5.65, HBA 3, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): NC(=O)N(O)CC1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIKey: YKFHRCWEMNKISZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.3, ALogP 2.53, HBA 5, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): N/C(=N\O)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1
InChIKey: KKVLYNLPKLMYLV-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 239.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.58, ALogP 1.19, HBA 7, HBD 3, PSA 151.39, QED 0.21
Compound (SMILES): NCCCc1nc(-c2cccc([N+](=O)[O-])c2)cn2cc(-c3ccccc3)nc12
InChIKey: KVFFKWIKILEIPC-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.42, ALogP 3.86, HBA 6, HBD 1, PSA 99.35, QED 0.41
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1
InChIKey: NSTUOVNEBPHBFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 364.45, ALogP 2.82, HBA 7, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(N(C)C)cc23)c1
InChIKey: SSOSNGLIBSWZMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 279.35, ALogP 3.14, HBA 5, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): O=C1N(CCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RGXATHSMICGKLT-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 577.75, ALogP 4.57, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC3C(=O)Nc4cccc2c43)cc1)c1ccccc1-c1ccccc1
InChIKey: PWXCMKYVELLZDF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.56, ALogP 6.08, HBA 3, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CNc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: MLBDRBCDFIKKLW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.75, ALogP 4.3, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-QPLCGJKRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal Hexahistidine-tagged human recombinant IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells assessed as NADPH consumption in presence of alpha KG incubated for 1 hr by MST assay
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)[C@H]1Cc2ccccc2CN1
InChIKey: QOUBFLWPVOUBIQ-JWQCQUIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 548.04, ALogP 3.34, HBA 6, HBD 2, PSA 107.82, QED 0.35
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: DVOIJAPNWLCYFS-BVISCIAYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)ns1
InChIKey: HQUROWSOVPCBLR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): NC(=O)N(O)C[C@@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIKey: YKFHRCWEMNKISZ-CYBMUJFWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 334.3, ALogP 2.53, HBA 5, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): COc1ccccc1N1CCNC(CNC(=O)c2ccc(NS(C)(=O)=O)cc2)C1
InChIKey: KSSFMKSIGXBNOC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.52, ALogP 1.27, HBA 6, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): Cc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1
InChIKey: JXDJARWIPBCTJS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 297.38, ALogP 3.81, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2CCNCC2)cc1
InChIKey: KPXVKKBJROCIJB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.27, ALogP 1.3, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of MERS-CoV papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 207.23, ALogP 1, HBA 4, HBD 1, PSA 58.41, QED 0.58
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: OPAXHYJUSCNJMJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.79, ALogP 4.31, HBA 7, HBD 2, PSA 96.97, QED 0.24
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(I)cc1
InChIKey: VVZTTZJSCJOEFR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.24, ALogP 4.06, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(Cl)cc1
InChIKey: ZWTDQYDEOKABAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1
InChIKey: AYSLYXJUYHXKHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: IIARRAXFKHAOSL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1CCCCC1
InChIKey: BSOQQLHCSQDASV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.39, ALogP 3.72, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIKey: HXKOLFZOERCMAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3ccccc3)n2)cc1
InChIKey: XWWNOQZWPBTPLO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.35, ALogP 4.01, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: GQZKUHJUDVPPDA-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 567.71, ALogP 3.42, HBA 7, HBD 3, PSA 124.1, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCCc4c[nH]c5cccc3c45)cc2)cc1
InChIKey: TWJSVVKBRWHUPB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.59, ALogP 6.99, HBA 2, HBD 2, PSA 65.2, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: QVBHKNZTJPYVGT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.85, ALogP 5.44, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): CNC(=O)N(O)CC1COc2cc(Oc3ccccc3)ccc2O1
InChIKey: HRVQURSKLLIOCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.34, ALogP 2.65, HBA 5, HBD 2, PSA 80.26, QED 0.67
Compound (SMILES): COc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)C(C)C)C(C)=O
InChIKey: HXYPBTBWDFNBKC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.63, ALogP 3.01, HBA 5, HBD 1, PSA 65.12, QED 0.58
Compound (SMILES): Cc1cccc(N2CCNCC2)c1
InChIKey: JIWHIRLNKIUYSM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 176.26, ALogP 1.4, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: SDXHCPILVHHMBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(I)cc1
InChIKey: GVUSGQKIFWQTRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.24, ALogP 4.06, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): c1ccc(CCCN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DJKYSTXGOFAUDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.61, ALogP 6.53, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(OC)cc2)cc1
InChIKey: XBRQVZPDETWVCL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 473.66, ALogP 6.54, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: KQDYMBSCZWIPMB-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.61, ALogP 2.62, HBA 6, HBD 3, PSA 114.87, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: COXHSSWZQBEBOP-LZAVMWCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): CCCN(CCC)C1CC=C(C#N)CC1
InChIKey: WKFNOWSGTCBYBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 206.33, ALogP 3.11, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): COc1ccccc1CN(CCNC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: GCESTMNGUANOCB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.55, ALogP 1.98, HBA 5, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): O=C(O)Cc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: ZEZWKBYLRMYLBE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.74, ALogP 3.89, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CC(=O)Oc1ccc2oc(S(N)(=O)=O)cc2c1
InChIKey: NUARHGBISYYDOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 255.25, ALogP 1.01, HBA 5, HBD 1, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2oc(S(N)(=O)=O)cc2c1
InChIKey: MQDHZBVANMRFBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.33, ALogP 2.03, HBA 5, HBD 1, PSA 99.6, QED 0.68
Compound (SMILES): CC(=O)Oc1ccc2cc(S(N)(=O)=O)oc2c1
InChIKey: ZDKQHWLVTCOPTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 255.25, ALogP 1.01, HBA 5, HBD 1, PSA 99.6, QED 0.64
Compound (SMILES): CN(C)CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: BWCPEJTYOIDPGP-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 590.17, ALogP 3.37, HBA 6, HBD 2, PSA 77.15, QED 0.38
Compound (SMILES): CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: VJWZUOKQCXSJRH-FQLXRVMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 560.14, ALogP 3.49, HBA 5, HBD 2, PSA 67.92, QED 0.44
Compound (SMILES): COc1cccc2c1CCCC(NCCN1CCC(CNS(=O)(=O)c3cccc4ccccc34)CC1)C2
InChIKey: KPOBPQKQEHWPFI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): Clc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(Cl)cc2)cc1
InChIKey: AXXUWCYZHZZTPL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.5, ALogP 7.83, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cn(Cc3cccc4ccccc34)cn2)cc1-c1ccccc1)C(=O)O
InChIKey: CLZPPNRFLQMJGP-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.71, ALogP 6.3, HBA 6, HBD 3, PSA 96.25, QED 0.16
Compound (SMILES): N#CCCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIKey: QCIVONWRSKAXKG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.54, ALogP 4.73, HBA 6, HBD 2, PSA 106.53, QED 0.35
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate measured after 15 mins by fluorimetry assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: YYIQYPQLONBNTI-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.77, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): CCCN(CCC)C1CCC(=CC#N)CC1
InChIKey: FMKZTRTUGPXJFV-LCYFTJDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 220.36, ALogP 3.5, HBA 2, HBD 0, PSA 27.03, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#N)C#N)CC1
InChIKey: FGVSZVRUGNMGKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.37, ALogP 3.39, HBA 3, HBD 0, PSA 50.82, QED 0.7
Compound (SMILES): CCN1CCc2ccc(Cl)c(Cl)c2C1
InChIKey: LDAIRIWUAAWPQN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.14, ALogP 3.37, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COC(=O)CCc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: LTTRIDQMWCACPM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.79, ALogP 4.37, HBA 4, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc2ccc(O)cc2o1
InChIKey: ZKAKZUJKVAMSRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 213.21, ALogP 0.79, HBA 4, HBD 2, PSA 93.53, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC(NCCN1CCC(CNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: NYWWJUHGBUNGMO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CCCC(NCCN1CCC(CNS(=O)(=O)c3cccc4ccccc34)CC1)C2
InChIKey: IQJPHYKRXSTVIK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: SQUYVPKYSJAHMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccnc1)NO
InChIKey: PTJGLFIIZFVFJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): Nc1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: BBZYLZUPRQGZEQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.72, ALogP 3.95, HBA 5, HBD 3, PSA 87.46, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)c(Cl)c1
InChIKey: CXSGUJMITTULMK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.23, ALogP 4.76, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: NZYWMMNENUUGQQ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 295.37, ALogP 4.45, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): OCCCCCCN1CCc2ccc(Cl)c(Cl)c2C1
InChIKey: QVADXGFIDQTJLG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.25, ALogP 3.9, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NCCN1CCc2ccc(Cl)c(Cl)c2C1
InChIKey: XDADTCNTHCSDSI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.15, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(=O)O)C(=O)N[C@H](CS)Cc1ccccc1
InChIKey: IFDBSSIZDWPRKI-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 309.43, ALogP 2.39, HBA 3, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): Clc1ccc2c(c1Cl)CN(CCCCCCBr)CC2
InChIKey: CPUALEJRLGVKHC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.14, ALogP 5.31, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): Clc1ccc2c(c1Cl)CN(CCCCCCc1ccccc1)CC2
InChIKey: TXSSNEORLADLGJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.34, ALogP 6.15, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): Clc1ccc2c(c1Cl)CN(Cc1ccccc1)CC2
InChIKey: ZWSBBKIKBMYVBJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 292.21, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@@H](CNCC2CCc3ccccc3C2)CC1)c1cccc2ccccc12
InChIKey: IYJDQLQMYQTJHS-VSGJHWFKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.69, ALogP 5.32, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Fc1ccc(C(OCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YQAUVRIQPVOXOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.56, ALogP 6.42, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GRCXYAMUGBVXNL-ZCKMNMIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1566.93
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: ZKABMENGQLCEDM-HHYGOIQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1581.94
Compound (SMILES): C[C@H](C(=O)O)C(=O)N[C@H](CS)Cc1ccccc1
InChIKey: KNPYRNCCTABBPX-ONGXEEELSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CC(CNCCN1CCC(CNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: OSROTSUOLDJSCS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 535.75, ALogP 4.62, HBA 5, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cc(O[C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)ccc1O
InChIKey: CQSZAGYICKRCBC-FOIFJWKZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.66, ALogP 1.61, HBA 10, HBD 5, PSA 157.3, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CC(NC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: BRQNJSZAEBIZIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.7, ALogP 4.13, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CC(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccc4ccccc4c2)C[C@@]3(O)[C@H]1C5
InChIKey: UUQBOLXVOARDCW-GNSTZDAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 481.59, ALogP 4.62, HBA 5, HBD 2, PSA 70, QED 0.53
Compound (SMILES): O=S(=O)(NCCN1CCC(CNC2CCCc3ccccc3C2)CC1)c1cccc2ccccc12
InChIKey: KHBMCOXJYSUWKL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.7, ALogP 4.37, HBA 4, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C1
InChIKey: YNISUJORBQFQCR-IWSPIJDZSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.26, ALogP 0.41, HBA 9, HBD 5, PSA 189.15, QED 0.39