lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(CCNC(C)=O)CC2
InChIKey: UOVGAGSCHHZUPU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc2c(c1)[C@H](CCNC(C)=O)CC2
InChIKey: UOVGAGSCHHZUPU-LBPRGKRZSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1cccc(C)c1
InChIKey: INLLWHSEZUODDS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 0, PSA 57.74, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1ccccc1C
InChIKey: SMJKLSTZJMPLQA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 0, PSA 57.74, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CC3NC(=O)NC3=O)c2)CC1
InChIKey: QCGLPBJBMLGTBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.53, ALogP 2.55, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): Cc1cn(CC#CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: WBYYLLQKBJNNSY-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.51, ALogP 3.86, HBA 4, HBD 1, PSA 64.09, QED 0.37
Compound (SMILES): Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-VAWYXSNFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3c(c1)NCCC3)CC2
InChIKey: DQUAMTAXWOKLGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 368.48, ALogP 3.5, HBA 5, HBD 3, PSA 62.75, QED 0.65
Compound (SMILES): CCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: CPKTXDZOWJGVIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 221.3, ALogP 2.09, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): COc1cccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c1O
InChIKey: IOSKRARDWYEOKD-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.27, ALogP 2.43, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIKey: VJHFVFANMITRMR-MDWZMJQESA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)Oc2c1ccc(O)c2O
InChIKey: MONKQUYJMSPYAB-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): CC1(C)CCCN(CCCC2CCCc3cscc32)C1
InChIKey: ILJUNDIRIDFMAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 291.5, ALogP 5.07, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Nc1cccc(OCCCNCC2CCc3ccccc3O2)c1.O=C(O)C(=O)O
InChIKey: SQGWQNZEXWHWNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.41, ALogP 3.02, HBA 4, HBD 2, PSA 56.51, QED 0.61
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1c(Cl)ccc(Cl)c1C(=O)O
InChIKey: JUYQXHDMZCASOQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 523.42, ALogP 5.87, HBA 5, HBD 1, PSA 88.32, QED 0.35
Compound (SMILES): O=C1CCC2=C(CCc3cccc(F)c32)N1
InChIKey: GCXSWYQCSKJOCM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.24, ALogP 2.39, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)CCC2
InChIKey: MFGFWEKQJLGWKW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.31, ALogP 3.18, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)CCCC2
InChIKey: DTADQSUCRIXPBA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.34, ALogP 3.57, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(F)cc3CC[C@@H]21
InChIKey: YPMSVDVECSNPIS-OLZOCXBDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 233.29, ALogP 2.48, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(C#N)c1ccccc1
InChIKey: SVUMTANOKHEFLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.55, ALogP 5.29, HBA 5, HBD 0, PSA 57.74, QED 0.44
Compound (SMILES): Cc1cn(CC(O)C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: SBQQMCWYBSPWES-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.54, ALogP 2.58, HBA 6, HBD 3, PSA 104.55, QED 0.32
Compound (SMILES): Cc1cc(O)ccc1C(C#N)Cc1ccc(O)cc1
InChIKey: DLFGHUQKLJBNNO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 253.3, ALogP 3.26, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): Nc1cc(OCCCNCC2CCc3ccc(O)cc3O2)ccc1Cl.O=C(O)C(=O)O
InChIKey: OLZKSNVYTOYFEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 362.86, ALogP 3.38, HBA 5, HBD 3, PSA 76.74, QED 0.52
Compound (SMILES): O=C(O)COc1ccccc1/C=C1/Oc2c(ccc(O)c2O)C1=O
InChIKey: IBLKBNQJQUCCMG-NTUHNPAUSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.28, ALogP 2.18, HBA 6, HBD 3, PSA 113.29, QED 0.58
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3cc2cc1OC
InChIKey: WBPDZLHNIXGYON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.83, ALogP 5.81, HBA 5, HBD 1, PSA 67.17, QED 0.43
Compound (SMILES): COc1ccc2c(c1)OC(CNCCCO)CC2.O=C(O)C(=O)O
InChIKey: BGVOFQILZYAKNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 251.33, ALogP 1.36, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2cc(O)ccc12
InChIKey: FQBIMXGNFGCBJM-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for binding affinity using [3H]MDL-100,907 at 5-hydroxytryptamine 2A receptor sites in rat cortical homogenate.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C(=O)O
InChIKey: JBNQQECDSYYAAT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.53, ALogP 4.56, HBA 5, HBD 1, PSA 88.32, QED 0.48
Compound (SMILES): Cc1cn(CCC(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: JKNDCDNZAVZXBO-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.54, ALogP 3.6, HBA 5, HBD 2, PSA 84.32, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.OCCCNCC1CCc2ccc(O)cc2O1
InChIKey: DDRWQDBIPDEOPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 237.3, ALogP 1.06, HBA 4, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIKey: IBOMUNBFESSIAD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 456.59, ALogP 5.7, HBA 5, HBD 1, PSA 71.25, QED 0.35
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2cc(O)ccc12
InChIKey: FQBIMXGNFGCBJM-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for binding affinity using [3H]MDL-100,907 at 5-hydroxytryptamine 2A receptor sites in rat cortical homogenate.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccccc2C(C)O)CC1
InChIKey: HOURADXBMCGECC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.44, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCO)CC2.O=C(O)C(=O)O
InChIKey: YMXMPMHGBNCJGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 314.41, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C(C)C)N(O)C=O
InChIKey: MQLHBSAEUUVJRX-BDXSIMOUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 561.73, ALogP 0.99, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIKey: ORMOZCXJOWQKKH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.57, ALogP 5.48, HBA 5, HBD 1, PSA 71.25, QED 0.34
Compound (SMILES): CN1CCC(c2c[nH]c3cccc(O)c23)C1
InChIKey: DZKMCQNELDTDGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for binding affinity using [3H]MDL-100,907 at 5-hydroxytryptamine 2A receptor sites in rat cortical homogenate.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 216.28, ALogP 2.29, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccc(-n3ccnc3)cc2)Oc2c1ccc(O)c2O
InChIKey: FCUFNEGRJQGOKR-OQLLNIDSSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 320.3, ALogP 2.9, HBA 6, HBD 2, PSA 84.58, QED 0.56
Compound (SMILES): O=C1/C(=C\c2ccc(C(F)(F)F)cc2)Oc2c1ccc(O)c2O
InChIKey: ABRMSYPDDWDYDP-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.24, ALogP 3.73, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: IFZDICMQBAJLQQ-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 579.74, ALogP 5.28, HBA 6, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): N#CCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: FZYPZXTUUYGJBK-CXUHLZMHSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.33, ALogP 3.1, HBA 7, HBD 3, PSA 120.01, QED 0.43
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: UKBSEXXIPDXGCH-NHCUHLMSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 309.45, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEIKQDHLCFGAA-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 432.5, ALogP 0.46, HBA 6, HBD 4, PSA 151.44, QED 0.26
Compound (SMILES): Cc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1
InChIKey: ZBMHQUITZIDGQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.39, ALogP 3.34, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1
InChIKey: BWTQHILGUGOVEP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.39, ALogP 3.34, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: MYYNQQRVUHCMBA-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in rat
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 403.93, ALogP 5.77, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)C(CCNC(C)=O)CC2
InChIKey: YOZGIWAHPPTVHL-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 263.34, ALogP 2.26, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1ccc2c(c1OC)C(CCNC(C)=O)CC2
InChIKey: SUFURHDHUKPCGZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 263.34, ALogP 2.26, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-ZNVUIGIOSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Tested in vitro in rat liver squalene synthase assay (RLSS)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): C=C(CCC12OC(C(=O)OCCC(C)C)C(O)(C(=O)O)C(C(=O)O)(O1)[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SGPAFUJQRDDAEM-GABFUYPVSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Tested in vitro in rat liver squalene synthase assay (RLSS)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 760.87, ALogP 4.39, HBA 12, HBD 4, PSA 212.42, QED 0.06
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)OC)C(C(=O)O)(O1)[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WMRGXHLAKQRKLV-IGKLTUDRSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Tested in vitro in rat liver squalene synthase assay (RLSS)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 704.77, ALogP 2.97, HBA 12, HBD 4, PSA 212.42, QED 0.08
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)Oc2c1ccc(O)c2O
InChIKey: XQNLNGBMMVWANZ-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 299.24, ALogP 2.62, HBA 6, HBD 2, PSA 109.9, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1cccc3ccccc13)CC2
InChIKey: BDUPYDZBKQTUGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 319.4, ALogP 4.03, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C)C3)c2c1
InChIKey: ISLZNKXLIRVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for binding affinity using [3H]MDL-100,907 at 5-hydroxytryptamine 2A receptor sites in rat cortical homogenate.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 230.31, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.86
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccccc3)nc2n1
InChIKey: WBMDIYHWUJHSFE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.33, ALogP 2.43, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): O=C(O)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIKey: KPSJJDXVCYMBFL-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.25, ALogP 2.41, HBA 5, HBD 3, PSA 104.06, QED 0.58
Compound (SMILES): O=C(O)CCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: PYVAOLHHOSAZJY-OVCLIPMQSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.33, ALogP 2.66, HBA 7, HBD 4, PSA 133.52, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccco1)CC2
InChIKey: WECASJQEYDYKQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 259.31, ALogP 2.47, HBA 4, HBD 2, PSA 54.63, QED 0.89
Compound (SMILES): CCN(CC)CCNC(=O)c1c([Se][Se]c2c(C(=O)NCCN(CC)CC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: XZTHVVIRCUVGRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 702.66
Compound (SMILES): CCN(CC)CCNC(=O)c1c([Se][Se]c2[nH]c3ccccc3c2C(=O)NCCN(CC)CC)[nH]c2ccccc12
InChIKey: DOBDKFHLOMDQHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 674.61
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCCc1ccccc1)CC2
InChIKey: YJJHMUMDTHYVDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: YFHANJZAFYUYQQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: VNCIHKLPBWTDIP-PBDJWPIDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.7, ALogP 2.15, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Cc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: HCPMHAXDEBOVBE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Synergistic activity towards retinoic acid receptor-alpha
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.56, ALogP 6.81, HBA 2, HBD 1, PSA 49.66, QED 0.39
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: RMRODALMKPMZFW-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 58882 nM (pChEMBL 4.230000019073486)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1cc2c(cc1C)CCC2CCNC(=O)C(F)(F)F
InChIKey: IYQPCZUAICYGRH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 301.31, ALogP 3.1, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCN(CCc1cccs1)[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: OWXFTDUHWKXJTL-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.51, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc2c(c1)[C@@H](CCNC(=O)C(F)(F)F)CC2
InChIKey: CNMSTYMECCGDFX-SNVBAGLBSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 287.28, ALogP 2.79, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C1CC[C@@H]2c3ccc(Cl)cc3CC[C@H]2N1
InChIKey: APDPVZBQYLQIMN-VXGBXAGGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 235.71, ALogP 2.65, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OC)cc4cc23)c(C)cc1Cl
InChIKey: YZQUCHVNBPVHAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.9, ALogP 5.99, HBA 6, HBD 1, PSA 76.4, QED 0.39
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3cc2cc1OC
InChIKey: QJFYWTBNOOLBJP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of Dual specificity mitogen-activated protein kinase kinase (MEK-1)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.49, ALogP 6.81, HBA 6, HBD 1, PSA 76.4, QED 0.29
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCC1CCCCC1)CC2
InChIKey: CDKQJLWOQIGAQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](CCC(F)(F)F)N(O)C=O
InChIKey: KIKBZIXCMWKZEI-NCOADZHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.7, ALogP 1.68, HBA 9, HBD 5, PSA 196.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1cccs1)CC2
InChIKey: MINIWRKPFIHDKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 275.37, ALogP 2.94, HBA 4, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C=CCN(C)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: IFINZBGVEALRFP-RTBURBONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.38, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCCCc1ccccc1)CC2
InChIKey: YJJHMUMDTHYVDL-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-GMUIIQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1c(Sc2ccc(C3CCCCC3)cc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: VOJUVMLIWDTFGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.51, ALogP 3.01, HBA 6, HBD 2, PSA 84.32, QED 0.56
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc(O)cc2C1
InChIKey: FKPNKWMJMHRBGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1C1CCCC1.[I-]
InChIKey: MNQAPPMGSDWNOT-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 378.56, ALogP 4.36, HBA 4, HBD 0, PSA 47.25, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(C)[n+](C)c1-c1ccccc1.[I-]
InChIKey: VZZIKIVIAXAUQK-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.51, ALogP 4.12, HBA 4, HBD 0, PSA 47.25, QED 0.57
Compound (SMILES): COc1ccccc1CNC1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-NNBQYGFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: JEFVBTZAXMPPTH-SQNIBIBYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 568.68, ALogP 1.69, HBA 10, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: BUTJAOBQRVRNMR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 595.77, ALogP 6.12, HBA 7, HBD 1, PSA 97.19, QED 0.2
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: YKVNFNGMIAJYOQ-PMPSAXMXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 514.61, ALogP 1.12, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): N[C@@H](CCc1nsnc1O)C(=O)O
InChIKey: AJASJCCJLLTPOF-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Compound was evaluated for the inhibitory activity against cloned Metabotropic glutamate receptor 2
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.22, ALogP -0.41, HBA 6, HBD 3, PSA 109.33, QED 0.61
Compound (SMILES): Cc1cc(N2CCOCC2)n2nc(SCc3ccccc3)nc2n1
InChIKey: QVALDGVOOXYVRX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.56, HBA 7, HBD 0, PSA 55.55, QED 0.68
Compound (SMILES): CCCN(C)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: NVTZFGIFPDGDLF-RTBURBONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.4, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C1/C(=C\c2ccc(OCCCO)cc2O)Oc2c1ccc(O)c2O
InChIKey: CPCNRLDUQBRBRW-OVCLIPMQSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.32, ALogP 2.18, HBA 7, HBD 4, PSA 116.45, QED 0.37
Compound (SMILES): O=C1/C(=C\c2ccccc2)Oc2c1ccc(O)c2O
InChIKey: WNEHQGPJZOGLMM-XYOKQWHBSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GXSMQLPRQIGSAA-HBRWQXLPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1054.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BSPMORCHLADYIU-SKGSPYGFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1036.27
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-NNPYHWQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]- CTOP as radioligand
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H]3CCCN3C2=O)NC1=O
InChIKey: QJMWNLVBJUTFAV-YIBDLBCXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards oxytocin receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1033.24
Compound (SMILES): CCCCc1c(C(=O)SCC)c(CC)c(C(=O)OCC)c(-c2ccccc2)[n+]1C.[I-]
InChIKey: ZLFAIDPVWXZEEP-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 414.59, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.42
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](CC)c1-c1ccccc1.[I-]
InChIKey: PCVPONFJVMPYTM-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.56, ALogP 4.86, HBA 4, HBD 0, PSA 47.25, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GXSMQLPRQIGSAA-BGBFCPIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1054.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LLFOCGPJVJUFGJ-WLUVYUNNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 1082.36
Compound (SMILES): O=C1/C(=C\c2ccc(OCCCCO)cc2O)Oc2c1ccc(O)c2O
InChIKey: TYLFODIEMKUZLB-CXUHLZMHSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.35, ALogP 2.57, HBA 7, HBD 4, PSA 116.45, QED 0.36
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: DXPBRYSUDXIFKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.53, ALogP 0.85, HBA 6, HBD 4, PSA 151.44, QED 0.24
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccccc3)cc2O)Oc2c1ccc(O)c2O
InChIKey: XWBKQULRNBWJKE-VXLYETTFSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.36, ALogP 4, HBA 6, HBD 3, PSA 96.22, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3ocnc3c1)CC2
InChIKey: PRJMPBIQJPDJOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 354.41, ALogP 3.29, HBA 6, HBD 2, PSA 76.75, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1cccc3[nH]ccc13)CC2
InChIKey: CZCGGKGZTISBCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 352.43, ALogP 3.63, HBA 4, HBD 3, PSA 66.51, QED 0.57
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MRDCWKGYSIIFDN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 272.3, ALogP 2.6, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): N[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: FSUHLVITEOOXIA-HUUCEWRRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 225.29, ALogP 2.41, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): NCCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: OKEDLADWSOZTBR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 3.14, HBA 3, HBD 2, PSA 49.49, QED 0.82
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: MREBMJAXNFLJHN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: XUBBHZIMNINHAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: PQBCMKLFEMRYGK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C)N(O)C=O
InChIKey: QUEIBYWBRFSDLX-QXSJWSMHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.68, ALogP 0.35, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3ncoc3c1)CC2
InChIKey: CXFWQKBYEKNDEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.41, ALogP 3.29, HBA 6, HBD 2, PSA 76.75, QED 0.63