lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccccc1
InChIKey: QANHFWCJJLKZFE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.66, ALogP 5.52, HBA 3, HBD 3, PSA 83.22, QED 0.38
Compound (SMILES): CC(C)OP(=O)(O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: SXCAXFFQCFPMNM-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 441.89, ALogP 4.54, HBA 5, HBD 3, PSA 88.02, QED 0.44
Compound (SMILES): N#Cc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
InChIKey: ZQKCONXBXANDCU-WDYNHAJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 538.72, ALogP 4.65, HBA 4, HBD 3, PSA 83.43, QED 0.38
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccccc2)C1
InChIKey: GUEHAKSGYHUPRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.46, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): C[C@]1(N)CCCC[C@@H]1c1c[nH]cn1
InChIKey: QRPSMQORRBAFIK-SCZZXKLOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 179.27, ALogP 1.78, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CC(C)(C)c1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: FZGYMZTVBMODJR-GUYCJALGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(c1)C(=O)c1cc(C(Br)Br)cc(OC)c1C2=O
InChIKey: VVDQHINJUILUIV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 30 uM concentration
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 470.11, ALogP 4.28, HBA 5, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): CCCC[C@H](CC(O)C[C@@H](CCCC)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: GILVSDQGLOKWIK-GPWANIDNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 712.97, ALogP 3.65, HBA 9, HBD 5, PSA 189.23, QED 0.09
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(C)C)C(C)C
InChIKey: QXKHQJCDVSIGPV-PSVUFWHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 877.09, ALogP 4.93, HBA 9, HBD 5, PSA 189.23, QED 0.06
Compound (SMILES): CCCC[C@H](CC1(C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CO1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: KBEBINFLVWAWAO-CPIGRZJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 849.12, ALogP 6.01, HBA 9, HBD 4, PSA 181.53, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)OC(C)C)cc2)cc1
InChIKey: RALRKFAWSGCMRN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.52, ALogP 4.26, HBA 7, HBD 0, PSA 71.81, QED 0.39
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)O)cc2)cc1
InChIKey: HZUHJKIQXMNCDR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.44, ALogP 3.39, HBA 6, HBD 1, PSA 82.81, QED 0.53
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(SC)cc2)cc1
InChIKey: FXCUBDAKSAHTID-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.53, ALogP 4.42, HBA 6, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CC(=O)c4ccccc4)CC3)cc2)n1
InChIKey: FUYOBXOTRAXEFA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against rat neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.53, ALogP 3.37, HBA 5, HBD 1, PSA 62.46, QED 0.62
Compound (SMILES): Cc1ccnc(N)c1
InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CC(C)CC(OP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: HSWSWKJPNLFDDR-UDJZJCJKSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.52, ALogP 3.69, HBA 6, HBD 4, PSA 151.26, QED 0.29
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)C(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: OLYMUQHFEGOZRL-MGVKUUOKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 813.02, ALogP 5.51, HBA 7, HBD 7, PSA 193.99, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)Cc1ccccc1)C(C)C)C(C)C
InChIKey: TZEDOGNDLDVTMM-IISJEUGJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 778.99, ALogP 3.96, HBA 9, HBD 4, PSA 186.07, QED 0.13
Compound (SMILES): CCCC[C@H](CC(O)(CO)C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: NNWWTCRJLPVGFP-CPIGRZJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 867.14, ALogP 4.97, HBA 10, HBD 6, PSA 209.46, QED 0.06
Compound (SMILES): CC(C)CC(NP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: PREBTZMCCRSQJI-UDJZJCJKSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 519.54, ALogP 3.26, HBA 5, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCO[C@H]2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: YRIDIYJZPKNEGH-AJNGGQMLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase purified from rat kidney using fluorimetry assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.45, ALogP 0.83, HBA 5, HBD 3, PSA 95.94, QED 0.66
Compound (SMILES): CN(C)C1CCCCC1Oc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: HAUBUNNZVAGIGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 361.49, ALogP 4.74, HBA 4, HBD 1, PSA 51.38, QED 0.73
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCCC3)CC1
InChIKey: BMMQHMBKVRPTTF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.51, ALogP 2.84, HBA 5, HBD 1, PSA 54.62, QED 0.88
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccccc2OC)C1
InChIKey: LSRCVTDWTWEDND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.49, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCC1CCC(NC(C2CC2)C2CC2)=N1
InChIKey: NQDICFGINFXQOA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin cell membranes
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 206.33, ALogP 2.74, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): C1CN=C(NC(C2CC2)C2CC2)C1
InChIKey: YBMVUXMKXCIESU-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 178.28, ALogP 1.96, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: ZBDUNBHRAGZXHV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 516, ALogP 4.29, HBA 4, HBD 2, PSA 94.11, QED 0.53
Compound (SMILES): CC(C)CC(OP(=O)(O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: HXDXVKHKXNKZKA-BBBYJDLNSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.42, ALogP 2.46, HBA 6, HBD 4, PSA 151.26, QED 0.38
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc3c(c2)COC3=O)cc1
InChIKey: GEXUJABYKLPPDI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.45, ALogP 3.36, HBA 7, HBD 0, PSA 71.81, QED 0.48
Compound (SMILES): CC(C)CC(OP(=O)(O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: KUUHEZDFPLMXFM-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 486.5, ALogP 3.49, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): CC(C)C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: CZMVESRDLDYWMU-CYBMUJFWSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 337.38, ALogP 0.95, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=S)N(C)C)cc2)cc1
InChIKey: QDWYRJMUUDLMMF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 439.58, ALogP 3.93, HBA 6, HBD 0, PSA 48.75, QED 0.42
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: VRGKADOJCYTXCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 362.48, ALogP 3.11, HBA 5, HBD 1, PSA 54.62, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIKey: GREQKLKEXZQJPM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.85, ALogP 4.56, HBA 6, HBD 1, PSA 84.24, QED 0.62
Compound (SMILES): COc1ccc(CNc2c(C(=O)NCc3ccccn3)cnc3ccc(C#N)cc23)cc1Cl
InChIKey: XGMFSLYIURCYRK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.92, ALogP 4.71, HBA 6, HBD 2, PSA 99.93, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2c(CC)cc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIKey: NSNDSEKEKIUIAV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 423.9, ALogP 5.12, HBA 6, HBD 1, PSA 84.24, QED 0.53
Compound (SMILES): C[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: GSINULHJVFMBFZ-PXAZEXFGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.85, ALogP 2.51, HBA 5, HBD 4, PSA 116.09, QED 0.45
Compound (SMILES): NC(=O)c1ccccc1N
InChIKey: PXBFMLJZNCDSMP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 > 4000000 nM (pChEMBL 2.3980000019073486)
Descriptors: MW 136.15, ALogP 0.37, HBA 2, HBD 2, PSA 69.11, QED 0.55
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc([S+](C)[O-])cc2)cc1
InChIKey: KSVTZFABQUWILR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.53, ALogP 3.43, HBA 6, HBD 0, PSA 68.57, QED 0.45
Compound (SMILES): C[C@@]1(N)CCCC[C@@H]1c1c[nH]cn1
InChIKey: QRPSMQORRBAFIK-PSASIEDQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 179.27, ALogP 1.78, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): N[C@H]1CCC[C@@H]1c1c[nH]cn1
InChIKey: MUHUWRJWVGDFJX-BQBZGAKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 151.21, ALogP 1, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)c1
InChIKey: BDHLHHXFGQPOEN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.5, ALogP 3.87, HBA 7, HBD 0, PSA 71.81, QED 0.41
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: UCQCEIZNVJVIKL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 490.95, ALogP 4.23, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIKey: FOENCGHEGSIBTJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 486.57, ALogP 5.05, HBA 7, HBD 0, PSA 71.81, QED 0.25
Compound (SMILES): CCCCOC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: AVQSMWMURPBZDM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.55, ALogP 4.65, HBA 7, HBD 0, PSA 71.81, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1
InChIKey: JQSMVIQRTYWIED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q61224
Assay: Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determined by measuring the stimulation of [35S]GTP-gamma-S, binding
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 440.56, ALogP 3.77, HBA 5, HBD 0, PSA 48.91, QED 0.66
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccsc2)C1
InChIKey: VKTALASDYHQYCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 315.48, ALogP 4.84, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): c1ccc2nc3ccccc3cc2c1
InChIKey: DZBUGLKDJFMEHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)NO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: SHHXPBZUARGGAY-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.86, ALogP 2.48, HBA 5, HBD 4, PSA 90.82, QED 0.4
Compound (SMILES): C[C@H](Cc1ccc(OCS(=O)(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: JNLNXPCQHIQTRM-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.9, ALogP 2.82, HBA 5, HBD 3, PSA 95.86, QED 0.56
Compound (SMILES): COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: ZFLBZHXQAMUEFS-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: In vitro beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol release from adipocytes.
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.87, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)cc1n2CCNC1
InChIKey: QKGDOWUCRMVFPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): COc1cccc2cc3n(c12)CCNC3
InChIKey: NVWYMOYTOXXDBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: IRUDQSQIPJJXFZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.86, ALogP 4.05, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): Cc1c2n(c3ccc(Cl)cc13)CCNC2
InChIKey: VVWZLRCPMVWHTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.7, ALogP 2.71, HBA 2, HBD 1, PSA 16.96, QED 0.72
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3ccc(C#N)cc23)cc1Cl
InChIKey: LQZFHIMGHJTVGG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 353.81, ALogP 3.87, HBA 5, HBD 2, PSA 78.17, QED 0.73
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)COCc2ccccc2)cc1
InChIKey: JKTAJSKFEQWPKA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.41, ALogP 1.2, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): CC(C)CC(OP(=O)(O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: HXDXVKHKXNKZKA-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 444.42, ALogP 2.46, HBA 6, HBD 4, PSA 151.26, QED 0.38
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RMPOHZLJIMPVGV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.38, ALogP 6.52, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-UBHSHLNASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)c1ccccc1
InChIKey: JJZOQPVLOHJZGM-RPWUZVMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.7, ALogP 4.1, HBA 3, HBD 3, PSA 77.04, QED 0.32
Compound (SMILES): COc1ccc(CNc2ccnc3ccc(C#N)cc23)cc1Cl
InChIKey: AERJFAHNBVPWEA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 323.78, ALogP 4.38, HBA 4, HBD 1, PSA 57.94, QED 0.77
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccsc1)Nc1ccccc1
InChIKey: RDWLSMJKDZGGQQ-FTJBHMTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.74, ALogP 4.84, HBA 4, HBD 3, PSA 59.64, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccoc1)Nc1ccccc1
InChIKey: APCODMORPNOUGW-FTJBHMTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.67, ALogP 4.37, HBA 4, HBD 3, PSA 72.78, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: RRXSUVGMGXNSHH-RPWUZVMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.72, ALogP 4.49, HBA 3, HBD 4, PSA 89.07, QED 0.27
Compound (SMILES): C=CCCC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1
InChIKey: JETKDBIGPHPOQN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 >> 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.35, ALogP 4.9, HBA 1, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): C=CC(CCc1ccccc1)CC(O)C(F)(F)c1ccc(Cc2ccccc2)cc1
InChIKey: ZRQDNSXPNYIHKO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.52, ALogP 6.56, HBA 1, HBD 1, PSA 20.23, QED 0.38
Compound (SMILES): CNC(=O)C(NC(=O)C(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: FBPORLJZYBBNBL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 548.67, ALogP 5.85, HBA 3, HBD 2, PSA 75.27, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-YPJJGMIRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIKey: VEAVAWWBYHVPDB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.44, ALogP 6.56, HBA 1, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): CN(CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIKey: QZVNIWYIYIHHQO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 479.46, ALogP 6.95, HBA 1, HBD 0, PSA 20.31, QED 0.34
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XEYATICKRZOTNK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 3917 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.38, ALogP 6.29, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: LROUMXQOESHYQA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.38, ALogP 1.23, HBA 4, HBD 3, PSA 112.57, QED 0.7
Compound (SMILES): CC(=O)N1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: XTHRYOXBWGIYIB-UXHICEINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.63, ALogP 2.81, HBA 3, HBD 3, PSA 77.04, QED 0.38
Compound (SMILES): CNC(=O)C(NC(=O)CCC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: SZIJXTFJHLDRAN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.52, ALogP 4, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CC(C)C(CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
InChIKey: DUMNUFPVNODRSI-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12,13-dibutyrate from protein kinase C alpha
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.55, ALogP 4.07, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): O=C1Cc2ccccc2N1
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
Target: Phenol oxidase (SINGLE PROTEIN), Plutella xylostella
UniProt: B5U2Z5
Assay: Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-instar larvae using DOPA substrate
Measurement: IC50 = 51690 nM (pChEMBL 4.289999961853027)
Descriptors: MW 133.15, ALogP 1.18, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FSNNPGVZVZVXSZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 3005 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.38, ALogP 6.88, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CNC(=O)C(NC(=O)C(CCc1ccccc1)CC(O)C(F)(F)c1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UKXUDXJOLHHNPH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 550.69, ALogP 5.65, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccccc1
InChIKey: GMJZIBRLJSUXFH-RPBOFIJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 493.72, ALogP 4.46, HBA 3, HBD 3, PSA 59.97, QED 0.32
Compound (SMILES): CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: IDHHFWWIAXZCEN-MOPGFXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.62, ALogP 2.89, HBA 3, HBD 3, PSA 59.97, QED 0.4
Compound (SMILES): C[C@H]1[C@@H](C(=O)NCc2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)NCc1ccccc1
InChIKey: WYBXHGHEBRRYPS-CMCHQLCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was measured against wild-type HIV-1 protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 730.91, ALogP 3.56, HBA 6, HBD 6, PSA 156.86, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-RRUVMKMCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was measured against wild-type HIV-1 protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: TZUKARBKFHPFDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.38, ALogP 3.91, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)OCC)cc2)cc1
InChIKey: VCSHSSAIOFVZTH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.53, ALogP 4.04, HBA 8, HBD 0, PSA 88.88, QED 0.35
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZQZRGZFOACUHDJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.53, ALogP 3.1, HBA 7, HBD 0, PSA 79.65, QED 0.47
Compound (SMILES): CC(C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(NCC(=O)O)(C3)C1)C2
InChIKey: NXGLEBXBWYBWMR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to isolated integrin alphaIIb-beta3 at 50 uM.
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 494.68, ALogP 2.93, HBA 6, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1cccc2ccccc12
InChIKey: YDWDBHQIULJSHR-YGOYIFOWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.62, ALogP 4.82, HBA 3, HBD 3, PSA 75.35, QED 0.44
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCCc1ccc2ccccc2c1
InChIKey: HNJZNEGUNFNWBZ-YNJKOYDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.65, ALogP 5.21, HBA 3, HBD 3, PSA 75.35, QED 0.38
Compound (SMILES): S=C(NCN1CCCCC1)Nc1ccc(Br)cn1
InChIKey: QIWYYZPJZHMEPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.27, ALogP 2.57, HBA 3, HBD 2, PSA 40.19, QED 0.83
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc2ccccc2c1
InChIKey: RUIOMSMIWCEYGG-YGOYIFOWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.62, ALogP 4.82, HBA 3, HBD 3, PSA 75.35, QED 0.44
Compound (SMILES): Fc1ccccc1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: MIJLSRZJDIBHJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.25, ALogP 3.92, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): C[N+](C)(CC(=O)c1ccc(-c2ccccc2)cc1)CC1OCCCO1
InChIKey: GXIMPLWXZHVDIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 = 20080 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.44, ALogP 3.38, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CC(C)NCC(O)CON=C(C(C)C)C(C)C.O=C(O)C(=O)O
InChIKey: SZAGCCWMIWVAOD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 244.38, ALogP 2.03, HBA 4, HBD 2, PSA 53.85, QED 0.51
Compound (SMILES): C=C1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: SOWSWTQQDMLKKN-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 637.78, ALogP 3.26, HBA 8, HBD 5, PSA 171.74, QED 0.16
Compound (SMILES): c1ccc2c(-c3csc(Cc4c[nH]cn4)n3)c[nH]c2c1
InChIKey: ODDPLBWNLOOBIF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 280.36, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): N=C(N)NCc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: ATBPRFXCCZLQCU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 271.35, ALogP 2.27, HBA 3, HBD 4, PSA 90.58, QED 0.43
Compound (SMILES): CC(C)N1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: NJSUPVWOUYNHMT-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 668.84, ALogP 3.62, HBA 8, HBD 5, PSA 174.98, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CNC(=O)O1
InChIKey: ZXQQJGXVTIEOHT-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 626.76, ALogP 2.5, HBA 8, HBD 6, PSA 183.77, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCNC(=O)O1
InChIKey: NCXLMUDYABILBF-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 640.78, ALogP 2.89, HBA 8, HBD 6, PSA 183.77, QED 0.19
Compound (SMILES): CCOCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: VXQQMISKEQNIMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.93, ALogP 3.98, HBA 7, HBD 1, PSA 64.86, QED 0.26
Compound (SMILES): CSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: RLTNCWZNNOAYJB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.94, ALogP 4.52, HBA 6, HBD 0, PSA 46.84, QED 0.37
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: QFADNOVKNDFOQL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.93, ALogP 4.74, HBA 6, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): CCCc1scc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21.O=C(O)C(F)(F)F
InChIKey: PDJSZKCATGGPJP-CQZNTPMBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(Cl)sc3CN[C@H]1CC2
InChIKey: LBAJYRVVNVZIJA-ZUZCIYMTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.8, ALogP 3.36, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H]1CCC[C@@H](CCCC(C)(C)C)C1
InChIKey: OLROJEPCNCXVOH-TWGBQZSLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.66, ALogP 5.03, HBA 3, HBD 3, PSA 75.35, QED 0.4
Compound (SMILES): CN(C)CCCOc1ccccc1CC(=O)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: OUNRZOHNBUMFRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.72, ALogP 4.89, HBA 5, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ABMVPHQMDUVUSM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1
InChIKey: QAVWHDUAVOGFOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.3, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)CCn1ccc2ccccc21
InChIKey: PSHKCPACSIZILK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 188.27, ALogP 2.2, HBA 2, HBD 0, PSA 8.17, QED 0.72
Compound (SMILES): COc1ccc2ccn(CCN(C)C)c2c1
InChIKey: VIEWFQAHIRFETA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 218.3, ALogP 2.21, HBA 3, HBD 0, PSA 17.4, QED 0.78