lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cccc(O)c1
InChIKey: XAXBWFXWCDCPOD-ZMVGRULKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]deltorphin-II in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.66, ALogP -0.54, HBA 7, HBD 7, PSA 226.46, QED 0.08
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N
InChIKey: MLFLNTUOZJKDGS-ZMVGRULKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [3H]deltorphin-II in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.7, ALogP -1.23, HBA 7, HBD 8, PSA 264.84, QED 0.06
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: FVMOHEFQXYYGSP-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.5, ALogP 4.03, HBA 4, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): CN1CCCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: RZKQJXWTACJPMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 19117 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.85, ALogP 3.51, HBA 5, HBD 1, PSA 43.76, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1
InChIKey: APROZIDTZCKCHQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.37, ALogP 2.96, HBA 6, HBD 3, PSA 95.44, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)CN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: DSJKVFVLCHZWFJ-JPJGLUIESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.64, ALogP 3.54, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: RGEBYWBBEQTXJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 427.91, ALogP 3.7, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): COc1c(Br)csc1C(=O)Nc1ccc(C)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: FMLKMTBLJXHVRO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.78, ALogP 5.99, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCOc3ccc(F)cc3)CC2)C1=O
InChIKey: YMVQALMWTZNEQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.48, ALogP 2.57, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: DSJKVFVLCHZWFJ-KRMWSRJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.64, ALogP 3.54, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)c(F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: SGDDCTUYNPWDET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.77, ALogP 7.51, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): CN1CNC(=O)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: VKWSFNFKZXJUPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 1.45, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CNC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: UWCGUBKBOZGZSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.4, ALogP 1.33, HBA 4, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): CC(C)NC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQWLSHWCPUSFFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.45, ALogP 2.11, HBA 4, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CN1C(=O)C(=O)c2cc(C(N)=O)ccc21
InChIKey: QUFAZQGZSQBRME-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 204.19, ALogP -0.06, HBA 3, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(O)ccc2o1
InChIKey: VTFMNLQTEHOCFN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: DQBCBVSLJCVWJK-IZZDOVSWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: CIEOMUPSYPYEDG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.97, ALogP 6.77, HBA 4, HBD 2, PSA 67.43, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: YUNWONLPUONZLY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.78, ALogP 7.07, HBA 4, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: CKQTYRXIRFDJAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.96, ALogP 6.15, HBA 5, HBD 2, PSA 84.5, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIKey: RHSZDXDGDXONHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.93, ALogP 6.07, HBA 4, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(NC[C@H]1CCCN1CCc1ccccc1)c1ccccc1
InChIKey: PZWLNQKRFIVPJR-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(NC[C@@H]1CCCN1CCc1ccccc1)c1ccccc1
InChIKey: PZWLNQKRFIVPJR-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: AOGHSWJOFVVPJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 1, PSA 86.35, QED 0.47
Compound (SMILES): CCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: LVEMRJVUTYZWMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.54, ALogP 3.84, HBA 6, HBD 1, PSA 86.35, QED 0.52
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)cnc2n1
InChIKey: ZREPYILVNAJKND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
InChIKey: RSPDQFOJWPXTPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: JPEICZNOYPQPLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(c3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: LSIKVLMXFWOPEC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 4.35, HBA 5, HBD 1, PSA 43.76, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1ccc(O)c(O)c1
InChIKey: DBTRBCTYKUZFNI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.39, ALogP 3.68, HBA 6, HBD 2, PSA 70.42, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-NDENLUEZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12
InChIKey: QNTFQZUVYKZICC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 481.28, ALogP 3.43, HBA 4, HBD 3, PSA 114.78, QED 0.32
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: OPWQYOUZRHDKBR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 430.44, ALogP 3.23, HBA 4, HBD 3, PSA 114.78, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(c3cccc(C(F)(F)F)c3)CC1)=Nc1cccnc1N2
InChIKey: PNMWNDDEPPDBHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.47, ALogP 5.37, HBA 5, HBD 1, PSA 43.76, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(c3cccc(Cl)c3)CC1)=Nc1cccnc1N2
InChIKey: VSZCYXNJLHHRIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.92, ALogP 5, HBA 5, HBD 1, PSA 43.76, QED 0.62
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-UNOMPAQXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(SC)cc1C(=O)NC[C@@H]1CCCN1CCc1ccccc1
InChIKey: WFLPEXKCKZHVKQ-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 by displacement of [3H]-spiperone
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.55, ALogP 3.85, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): O=C(CCSCc1ccco1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: CQBVTZDISUKDSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.94, ALogP 5.11, HBA 5, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): CSc1cc2c(c(C(=O)NC[C@H]3CCCN3CCc3ccccc3)c1)OCC2
InChIKey: NBJNMUDPZNPIDT-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 by displacement of [3H]-spiperone
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 396.56, ALogP 3.78, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): CSC(=N)N
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: The compound was evaluated for the inhibitory potencies using human Endothelial nitric oxide synthase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 90.15, ALogP 0.24, HBA 2, HBD 2, PSA 49.87, QED 0.33
Compound (SMILES): COc1cccc2c1c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: MBNPHUKYANNSBK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): COc1cc2c(c(C(=O)NC[C@@H]3CCCN3CCc3ccccc3)c1)OCC2
InChIKey: UTHCVWLWDKDKNF-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 by displacement of [3H]-spiperone
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.49, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)C(NC1CC3CCC(C1)N3Cc1ccccc1)=Nc1cccnc1N2
InChIKey: JQCALUODVNXQRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.98, ALogP 5.66, HBA 5, HBD 2, PSA 52.55, QED 0.55
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1-c1ccccc1
InChIKey: XEEIYLYEMYOPQK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 492.51, ALogP 4.64, HBA 4, HBD 3, PSA 114.78, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)C(NCCCN(C)C)=Nc1cccnc1N2
InChIKey: LMFJKGFPYDXWBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.42, ALogP 3.07, HBA 5, HBD 2, PSA 52.55, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(NCCN(C)C)=Nc1cccnc1N2
InChIKey: XRUGPPHJNKGQNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.39, ALogP 2.68, HBA 5, HBD 2, PSA 52.55, QED 0.91
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(Cl)c1.[Na+]
InChIKey: MYQFWERWANTBKU-UHFFFAOYSA-M
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.83, ALogP 3.14, HBA 4, HBD 2, PSA 94.55, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)C(NCCC1CCCN1C)=Nc1cccnc1N2
InChIKey: RUWYMWYTNJZGOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.46, ALogP 3.6, HBA 5, HBD 2, PSA 52.55, QED 0.9
Compound (SMILES): O=C(Nc1cccc(Cl)c1C(=O)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl
InChIKey: RBQNRRYPSXBPJI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(Nc1cccc(F)c1C(=O)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl
InChIKey: QEKZGRIPYCITHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.33, ALogP 6.85, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Cc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RUQJICHXWIZZNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: WWWVMSMDHCSDJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): NC(=O)C1(NC2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: NJIUVZMPUMVXGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.52, ALogP 3.03, HBA 4, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): NC(=O)C1(N)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: OMSVQOBVPYMBNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.37, ALogP 1.07, HBA 4, HBD 2, PSA 89.42, QED 0.77
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): CN1CN(Cc2ccccc2)C(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YKAOMUQLWWJOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.53, ALogP 3.55, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: IWCNTMKQIVAYOJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 394.47, ALogP 3.52, HBA 4, HBD 2, PSA 94.55, QED 0.51
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCCCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FMBBESBFVOSQSS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): O=C(CCCN1CCC2(CC1)NCNC2=O)c1ccc(F)cc1
InChIKey: UFSMXFRTFHFHRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.38, ALogP 1.3, HBA 4, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CCN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YEQJFVRVXBZCEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.43, ALogP 2.03, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CCCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: VQOFRAUEWAFOEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 3.15, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): N=C(N)SCCF
InChIKey: OOOBJDSBUDMEPW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: The compound was evaluated for the inhibitory potencies using human Endothelial nitric oxide synthase
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 122.17, ALogP 0.58, HBA 2, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C3CCCCC3)CC1)=Nc1cccnc1N2
InChIKey: LUXHGZRXBPTYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.52, ALogP 4.48, HBA 5, HBD 1, PSA 43.76, QED 0.8
Compound (SMILES): CN1CCC(NC2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: YYFLIYHRHHWXBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.85, ALogP 3.55, HBA 5, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): CC(C)N1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: KKTPGSBDSZRGAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QLEPGKIQCRBVIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC(N)Cc1c2ccoc2c(Br)c2ccoc12
InChIKey: GIKPTWKWYXCBEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding activity against cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(c3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: PYXKZKAPKMJWPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.89, ALogP 4.69, HBA 5, HBD 1, PSA 43.76, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: OGHDWFXSMLKLNB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.94, ALogP 4.73, HBA 5, HBD 1, PSA 43.76, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WKWJTZUNNKUWGG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.34, ALogP 7.73, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RAADHZPXZGIAJF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.33, ALogP 6.85, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: BAJKEZKTPVSDCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: NVYSVDRYESXWBD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 300.34, ALogP 2.95, HBA 5, HBD 3, PSA 86.21, QED 0.39
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1.[Na+]
InChIKey: ZLOQRTZPOORWMZ-UHFFFAOYSA-M
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 428.49, ALogP 4.16, HBA 4, HBD 2, PSA 94.55, QED 0.44
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@H]1CS
InChIKey: YSERSWXWBJFHEC-GJZGRUSLSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: UGENJRVKAPCWQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccn2)c1
InChIKey: MDWOVSWDZAPVSD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.91, ALogP 5.76, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: UEBHJYBPNYHDCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.43, ALogP 1.98, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc4ccccc4c3)cnc2n1
InChIKey: BSINWDTXPDSTCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)c(Cl)c(Cl)c3)cnc2n1
InChIKey: YBAHCADCDYNXKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BVOBMRMQGLHNQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
InChIKey: WBSJUJMKLGJNOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.54, ALogP 3.66, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2cccnc2)c1
InChIKey: NYMKWKCXQGIOMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.91, ALogP 5.76, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(N)cc2)c1
InChIKey: GBTKPSKAWCAELO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.94, ALogP 5.95, HBA 4, HBD 3, PSA 84.22, QED 0.35
Compound (SMILES): CC(C)N1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YCKVVNHIAYNYHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 2.42, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: SMBZSTGDWUXHFN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.96, ALogP 5.83, HBA 4, HBD 3, PSA 84.22, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: XNINRHLRFMJSJE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.92, ALogP 7.39, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): CN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: GRADLHIYNHRBCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 1.64, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: WJBBMYMKZHOFID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 2.37, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CSc1cccc(C(=O)NC[C@H]2CCCN2CCc2ccccc2)c1
InChIKey: LABFIALYPYPGFW-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.52, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CSc1cccc(C(=O)NC[C@@H]2CCCN2CCc2ccccc2)c1
InChIKey: LABFIALYPYPGFW-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.52, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Clc1cccc2c1CNCC2
InChIKey: HQSAGIBNZOOQQL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 167.64, ALogP 1.99, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CC(C)N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UYHYPASNCCHSSE-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecystokinin type B receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.6, ALogP 4.52, HBA 4, HBD 3, PSA 119.05, QED 0.35
Compound (SMILES): CC(C)N(C(=O)CN(C(=O)CNC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HONVEEQHGVXUMK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecystokinin type B receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.54, ALogP 4.28, HBA 3, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2C1CCCCC1)c1ccc(F)cc1
InChIKey: DUQWSBIOJDFXKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor in A-9 cells.
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.53, ALogP 3.35, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CCCCCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIKey: MBBHBQQBNLSENT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.62, ALogP 4.71, HBA 7, HBD 1, PSA 95.58, QED 0.33
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XBHDLYFGHVKBTL-FBHFSLSBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.44, ALogP -1.25, HBA 7, HBD 8, PSA 216.35, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-RRLWZMAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): c1ccc(CC(c2ccccc2)c2ccncc2)cc1
InChIKey: HUOXUHKHSINJFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake evaluated at the dopamine transporter
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 259.35, ALogP 4.46, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CCCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IWEMSJAOIKQBBZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 213.3, ALogP 1.68, HBA 2, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): CCc1ccc(S(N)(=O)=O)cc1
InChIKey: MLTGAVXHWSDGIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to GST-fused human carbonic anhydrase-2 expressed in Escherichia coli BL21 codon plus cells assessed as dissociation constant by SPR method
Measurement: Kd = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 185.25, ALogP 0.9, HBA 2, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1S(N)(=O)=O
InChIKey: VSOOBQALJVLTBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 215.23, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)nc3sc(Cl)c(Cl)n23)cc1
InChIKey: AOXNXAQQOUPNLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.79, ALogP 6.09, HBA 5, HBD 0, PSA 51.44, QED 0.37
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: AQEYCNKFBRLUOT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 416.41, ALogP 2.97, HBA 4, HBD 3, PSA 114.78, QED 0.37
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCP(=O)(O)O)cccc2n1Cc1ccccc1
InChIKey: FOBJTTPHUGXZIA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 388.36, ALogP 2.54, HBA 4, HBD 3, PSA 114.78, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: RUPYVFAPAMOERU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-SPKNWQAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BLLZZELIHPPMIK-UXSWXOBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccc(N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc2ccccc2)c2ccccc2)C(C)C)cc1
InChIKey: AJNASFIBGRDDNH-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecystokinin type B receptor
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 546.62, ALogP 4.52, HBA 5, HBD 3, PSA 128.28, QED 0.31