lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: RYXBXWPVPXMPFN-OBGWFSINSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.53, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: YZKUZJRTQSAJNG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 309.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: UWZYWPDFYNJEEU-SAPNQHFASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 384.5, ALogP 2.81, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1[nH]cnc1-c1cccc(Nc2n[s+]([O-])nc2N)c1
InChIKey: CMYAXLNRGJHZPV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.34, ALogP 2.23, HBA 6, HBD 3, PSA 115.57, QED 0.64
Compound (SMILES): CCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: LBQZHOGHEGMWQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 475.7, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): CCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: IOGUTFPQVFMFNM-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.67, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.2
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(/C=C/c3ccccc3)nc21
InChIKey: TXBRJOPKJKBZSE-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.36, ALogP 2, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1C2
InChIKey: AVAFJTWXTNBJNG-GPNIZQGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human Acetylcholinesterase
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.6, ALogP 5.83, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: BASQORRTLWJBMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.67, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1
InChIKey: CUKXYRVTVMBQCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.34, ALogP 2.99, HBA 3, HBD 1, PSA 81.4, QED 0.93
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1-c1ccccc1
InChIKey: DFNBBNNZIXCSGK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 308.38, ALogP 3.67, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: JRLIUMNSBXRALC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 276.34, ALogP 1.49, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIKey: SYSAWFUICFMUEP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.45, ALogP 2.06, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: OXPRGUHMWIHVAT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 358.46, ALogP 2.2, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CN1CC2CC(OC(=O)c3ccccc3)CC1C2
InChIKey: JJGGJOXCHDPVTJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 245.32, ALogP 2.33, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc(C(F)(F)F)ccc3S2)cc1
InChIKey: OMUFJNPHOJTECE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.48, ALogP 6.13, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)C1C2
InChIKey: QSCQOXMIFSONAX-YANBTOMASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human Acetylcholinesterase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.55, ALogP 5.04, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): COc1ccc(C2=C(OC(=O)c3cccnc3)c3cccn3-c3ccccc3S2)cc1
InChIKey: WROLJGOKBKDIQB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 426.5, ALogP 5.67, HBA 6, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: YAIOVNRRAGKGDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 198.25, ALogP 0.5, HBA 4, HBD 1, PSA 50.63, QED 0.33
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4nc5ccccc5s4)c3)oc12
InChIKey: BZNPRZMJMTTYCW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.35, ALogP 6.11, HBA 6, HBD 1, PSA 89.63, QED 0.31
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ncc5ccccc5n4)c3)oc12
InChIKey: FEGCUSQYQHOKFE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 503.31, ALogP 5.44, HBA 6, HBD 1, PSA 102.52, QED 0.34
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(C3CCCCC3)nc21
InChIKey: CNRHVVNSTLFMLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 290.37, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.94
Compound (SMILES): O=C(OCCCc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: IRKUHIYIDSNVGK-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.43, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COC(=O)CCC(=O)N(O)c1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: SWSZNBOYOVPPSU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.41, ALogP 4.09, HBA 5, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): O=C([O-])CCC(=O)N(O)c1cccc(OCc2ccc3ccccc3c2)c1.[Na+]
InChIKey: RFLZEKBCTURRLR-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.39, ALogP 4.01, HBA 4, HBD 2, PSA 87.07, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccsc3)[nH]c2n(CCC)c1=O
InChIKey: WITRDKMTFSMTLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 318.4, ALogP 2.43, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cccs3)nc21
InChIKey: RWVQUJCOBFHRIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.35, ALogP 1.56, HBA 6, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(C#N)cc3)nc21
InChIKey: KTFNZNUXUBIGQZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 309.33, ALogP 1.37, HBA 6, HBD 1, PSA 96.47, QED 0.79
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: FORGVVHVQLILQX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.49, ALogP 2.59, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1
InChIKey: LWBNNJMGHDUUTE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 323.4, ALogP 3, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3CC12
InChIKey: TXJSVDRPBGRIFY-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 336.44, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: UBWZQILFMCCHFE-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: RRGMXBQMCUKRLH-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.51, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: JOOGXPYATKQKBK-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COC(=O)C(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: NGQBCXJFDIWPRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.36, ALogP 3.53, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5c4)c3)oc12
InChIKey: MDIKUXJIYAVQRI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 501.33, ALogP 6.65, HBA 4, HBD 1, PSA 76.74, QED 0.29
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)C[C@H]2CCC1N2C(C)=O
InChIKey: OHUOYIUXXBLSTC-JYLOXXHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 331.37, ALogP 1.78, HBA 5, HBD 0, PSA 72.91, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIKey: XFJZFBHOWPXHGA-BZSNNMDCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 589.73, ALogP -0.52, HBA 9, HBD 9, PSA 259.88, QED 0.07
Compound (SMILES): NCCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IUVKJPKJDIOETR-FKBYEOEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 544.7, ALogP -0.46, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VXOCNYVVIKLLMX-WBAXXEDZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 498.59, ALogP 0.17, HBA 7, HBD 6, PSA 197.98, QED 0.25
Compound (SMILES): CN1CC2CC(OC(=O)C(C)(c3ccccc3)c3ccccc3)CC1C2
InChIKey: WOMCGBFNBSIIEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to CHO cells bearing transfected muscarinic acetylcholine receptor M1
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VAJOGYQUKHOXAR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 522.74, ALogP 4.64, HBA 4, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(C)c1=O
InChIKey: MHVJPNWNGUFVAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 300.32, ALogP 1.21, HBA 6, HBD 2, PSA 92.91, QED 0.76
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2
InChIKey: LKLDMKAWSUSARS-LROBGIAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 344.5, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCNCC2)cc1
InChIKey: JULKXNJNDXUFKZ-ZPGRZCPFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 695.86, ALogP 5.06, HBA 8, HBD 3, PSA 118.59, QED 0.14
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1
InChIKey: ZQABXXSHOAVMAW-CONSDPRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 594.15, ALogP 3.89, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCN(C)CC2)cc1
InChIKey: LWVIQLICDZHOEY-ACHIHNKUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 608.18, ALogP 4.23, HBA 6, HBD 2, PSA 91.34, QED 0.29
Compound (SMILES): NCCCCCc1cccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)c1
InChIKey: PALHLMOONVINLJ-SVBPBHIXSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 545.77, ALogP 2.08, HBA 6, HBD 6, PSA 159.57, QED 0.15
Compound (SMILES): NCCCCCCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: AHNHNPXJMBDIPK-KYJUHHDHSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 587.85, ALogP 3.25, HBA 6, HBD 6, PSA 159.57, QED 0.11
Compound (SMILES): NCCCCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: LJLRHDIMJJJUJT-NSOVKSMOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.8, ALogP 2.47, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)C[C@H]2CCC1[N+]2(C)C
InChIKey: NRJDVMYLISHSNW-JYLOXXHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 318.39, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CC(C)(C)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN
InChIKey: VWHLFTBNAIWCAF-VXKWHMMOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.74, ALogP 2.1, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)S(=O)(=O)c2ccccc2-n2cccc21
InChIKey: QIKQACBYZSRVAL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 365.41, ALogP 3.65, HBA 5, HBD 0, PSA 65.37, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccccc1
InChIKey: GDJKIXHMSLEBEP-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC1(CCCCN2CCOCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: BNLWYTFABGODBZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.61, ALogP 5.3, HBA 5, HBD 1, PSA 59.61, QED 0.46
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3cc(C(F)(F)F)ccc3S2)cc1
InChIKey: VYDVAEKBDKKVLR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 431.44, ALogP 6, HBA 5, HBD 0, PSA 40.46, QED 0.48
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for Benzodiazepine receptor in normal rat brain homogenate
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21
InChIKey: WSCWSHLNWYHRLH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.49, ALogP 5.76, HBA 5, HBD 0, PSA 40.46, QED 0.52
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: FGXDSIINDRBSII-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.45, ALogP 5.11, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1
InChIKey: NSDNSKZEYQJJAH-OCEACIFDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15589
Assay: In vitro binding affinity against estrone sulfatase in rat liver microsomes
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 1, PSA 81.86, QED 0.44
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3[S+]2[O-])cc1
InChIKey: CCQMQGCSDDLYDY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.44, ALogP 4, HBA 5, HBD 0, PSA 63.52, QED 0.51
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)[S+]([O-])c2ccccc2-n2cccc21
InChIKey: LBYXNQMLXASEOA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.41, ALogP 3.99, HBA 4, HBD 0, PSA 54.29, QED 0.52
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc3c(c2)OCO3)C(=O)CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccccc1
InChIKey: JGQASNFJHOIAHV-BCRBLDSWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 799.88, ALogP 5.47, HBA 10, HBD 2, PSA 153.17, QED 0.11
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc3c(c2)OCO3)C(=O)C2CCN(C(C)=O)CC2)cc(OC)c1OCc1ccccc1
InChIKey: TVHPSMGZMVWCMG-ZPGRZCPFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 751.88, ALogP 5.04, HBA 9, HBD 2, PSA 136.1, QED 0.16
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: KORCPJKSOVMNEW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.4, ALogP 3.71, HBA 5, HBD 1, PSA 77.52, QED 0.51
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(COc2ccc3ccccc3c2)c1
InChIKey: PVCHTPHGJYEZRU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.41, ALogP 4.31, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CN1CCc2cc(I)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: JGBTWNOVLISURM-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 by displacing [125I]FISCH radioligand in rat striatal homogenate
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 379.24, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCc1ccc(CN)cc1)C(=O)NCCC1CCCCC1
InChIKey: JZBSLOMXRHIHDB-NSOVKSMOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 559.8, ALogP 2.82, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): CC1(CCCCN2CCSCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: GGDNCEAXFWZIAW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.67, ALogP 6.01, HBA 5, HBD 1, PSA 50.38, QED 0.4
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UDDWANBKNNHWRB-DXQCBLCSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 872.08, ALogP 5.45, HBA 10, HBD 4, PSA 160.18, QED 0.1
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MCNFWRDFEGILPS-GWHBCOKCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 858.06, ALogP 5.06, HBA 10, HBD 4, PSA 160.18, QED 0.11
Compound (SMILES): CCCCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: XWYOQNSULJPQMQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.42, ALogP 1.76, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CCCCNC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: SBLYEWUCOYPKCW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.47, ALogP 2.29, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCCN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: AOLGIUMPLUIXBX-KNTRCKAVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.56, ALogP 3.59, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCCN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: LVVGWXZTDQCNDJ-OBGWFSINSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 398.53, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)cc3)no2)cc1
InChIKey: VUBVDTJIMAQHEL-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.65, ALogP 4.52, HBA 9, HBD 3, PSA 139.47, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)c(F)c3)no2)cc1
InChIKey: OMHTUKCBMNBXBB-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 591.64, ALogP 4.67, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1
InChIKey: UTZXUJPJYMGIIJ-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2
InChIKey: JYMNJIDLAQUBDE-MYJWUSKBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 302.42, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: RIFTYCPPGITQBA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 386.52, ALogP 2.38, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCCNC(=O)C1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: HWLZHYNPBCXQNK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 338.47, ALogP 1.94, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): COC(=O)CCC(=O)N(C)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: YLZZTAFNQLJAPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.43, ALogP 3.73, HBA 5, HBD 0, PSA 68.73, QED 0.59
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc(Br)cc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIKey: KYKXFOAWVGPIOD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 641.5, ALogP 6.47, HBA 7, HBD 1, PSA 115.57, QED 0.21
Compound (SMILES): CNC(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DVYQAZHFWGJCRQ-XLTVJXRZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 645.72, ALogP 3.96, HBA 9, HBD 5, PSA 171.37, QED 0.12
Compound (SMILES): NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: UZBJSCQYHBNMEV-MBMZGMDYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.66, ALogP 3.99, HBA 9, HBD 4, PSA 156.26, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1
InChIKey: MLCHPVHJKNLRMJ-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: JHUUOKWXDAVQFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 276.34, ALogP 1.49, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(CCc3ccccc3)nc21
InChIKey: OMTYKENVSGAQKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 312.37, ALogP 1.62, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCn1c(=O)c2nc(CCc3ccccc3)[nH]c2n(C)c1=O
InChIKey: VXFLBJYLYZQXTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 312.37, ALogP 1.62, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: DZGNXPPJTWZZQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.6, ALogP 5.17, HBA 6, HBD 2, PSA 89.23, QED 0.45
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIKey: HJRVQVGPAQZDPJ-MDZDMXLPSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2
InChIKey: XWDNADYVTFQMOY-KKFHFHRHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.47, ALogP 4.09, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc12
InChIKey: ISVWCSWNSKOHGX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 372.38, ALogP 4.74, HBA 4, HBD 1, PSA 76.74, QED 0.55
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)NCc4ccccc4)ccc3CC12
InChIKey: PVMNTYXKDFRXKP-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.46, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COC(=O)CCC(=O)N(O)c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: FPEAKDAQWUZQMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.41, ALogP 4.09, HBA 5, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: QZHYAWYAXWGLLJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.49, ALogP 2.34, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN)C(N)=O
InChIKey: BYEJOXGMASSLNR-ONTIZHBOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 514.71, ALogP 0.17, HBA 7, HBD 7, PSA 202.66, QED 0.1
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIKey: YAEIGLZGJIBUFS-ROUUACIJSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.63, ALogP -0.85, HBA 7, HBD 7, PSA 202.66, QED 0.11
Compound (SMILES): O=C(NCCCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1
InChIKey: OYHWYRRICVZPOJ-FQEVSTJZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.52, ALogP 2.73, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QLXBMZAOTHBHSM-IZZDOVSWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCc2ccc3c(c2)OCO3)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CNc2cccc(Cl)c2)CC1
InChIKey: QYNGMKLMUCFWOW-CONSDPRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 649.19, ALogP 3.9, HBA 7, HBD 3, PSA 120.44, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccccc1
InChIKey: NCLGVWVXAVALGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Affinity (pKi) towards Melatonin receptor type 1A
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.41, ALogP 3.38, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2-c1ccccc1
InChIKey: MHWIVZQVAFEKPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Affinity (pKi) towards human Melatonin receptor type 1A
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 308.38, ALogP 3.32, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C
InChIKey: GSMWHFKFNGUYRN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 246.31, ALogP 1.87, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(CCc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CIDAIWBSWSWBOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.43, ALogP 2.49, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): N=C(N)N/N=C/c1ccc2ccccc2c1
InChIKey: BMWOBKCWJKMUAZ-OVCLIPMQSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 212.26, ALogP 1.66, HBA 2, HBD 3, PSA 74.26, QED 0.4
Compound (SMILES): N=C(N)N/N=C/c1cccc2ccccc12
InChIKey: NVHWNXLYJMDMAD-OVCLIPMQSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 212.26, ALogP 1.66, HBA 2, HBD 3, PSA 74.26, QED 0.4
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCC#Cc1ccc(CN)cc1)C(=O)NCCC1CCCCC1
InChIKey: PVKXIGITMNHTHC-NSOVKSMOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.76, ALogP 2.23, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GSMDQCNNWLNPSR-XBVLGBTFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 604.76, ALogP 1.51, HBA 6, HBD 7, PSA 205.18, QED 0.07
Compound (SMILES): CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1
InChIKey: UOFXCWBRZVEPBT-WDZFZDKYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.38, ALogP 1.42, HBA 7, HBD 4, PSA 144.49, QED 0.27
Compound (SMILES): CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: ZTVBXGOMFUSPKH-IZZDOVSWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 333.38, ALogP 1.42, HBA 7, HBD 4, PSA 144.49, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccsc3)[nH]c2n(C)c1=O
InChIKey: ROCGRKGXKAYDLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]cyclohexyladenosine (CHA)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 290.35, ALogP 1.56, HBA 6, HBD 1, PSA 72.68, QED 0.8