lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1OC(CNCC1CCN(c3ncccn3)CC1)CO2
InChIKey: ZVPBDPXZHYXGRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 370.45, ALogP 2.13, HBA 7, HBD 1, PSA 68.74, QED 0.84
Compound (SMILES): CC(NO)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)C(=O)O
InChIKey: NUANFGCKGMSBAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 261.32, ALogP 2.46, HBA 4, HBD 3, PSA 70.17, QED 0.53
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1c[nH]c2ccccc12
InChIKey: OSZKJFRWKIVKOT-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.66, ALogP 6.2, HBA 2, HBD 3, PSA 80.99, QED 0.2
Compound (SMILES): c1cnc(NCC2CCN(CC3COc4ccccc4O3)CC2)nc1
InChIKey: OLBKIOIWVFSFFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.43, ALogP 2.44, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: QDCHOZJXLIIHRT-BJZITVGISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.4, ALogP 1.22, HBA 5, HBD 5, PSA 118.89, QED 0.39
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)ccc3o2)cc1
InChIKey: FUTDIJXBLRBDGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 252.27, ALogP 2.62, HBA 4, HBD 2, PSA 82.25, QED 0.65
Compound (SMILES): Clc1cccc(N2CCN(CCc3ccccc3)CC2)c1
InChIKey: NKMGWZZAFWDLFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCc1c(-c2ccccc2)[nH]c2ccc(CC(=O)O)cc12
InChIKey: KTUCGDFKCLFWOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.37, ALogP 4.41, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC[C@@H]1N=C(N)[C@@H](O)[C@@H]1C
InChIKey: DBFJQSOVVMBTEE-VGMNWLOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 184.28, ALogP 1.3, HBA 3, HBD 2, PSA 58.61, QED 0.65
Compound (SMILES): CCCCC[C@H]1N=C(N)[C@H](O)[C@H]1C
InChIKey: DBFJQSOVVMBTEE-DJLDLDEBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 184.28, ALogP 1.3, HBA 3, HBD 2, PSA 58.61, QED 0.65
Compound (SMILES): CC1NC(C#N)(CO)C(O)C(O)C1O
InChIKey: FLLQOHSETIWKRT-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 202.21, ALogP -2.68, HBA 6, HBD 5, PSA 116.74, QED 0.32
Compound (SMILES): CC1NC(CO)(CNC(=O)[C@@H](N)CO)C(O)C(O)C1O
InChIKey: JBMBXISTZSRUKB-QKTGSRQTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.32, ALogP -4.77, HBA 8, HBD 8, PSA 168.3, QED 0.25
Compound (SMILES): CC1C(O)C(O)C(O)C(CO)N1CC=O
InChIKey: TVTBPJSCVHDHKU-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 219.24, ALogP -2.67, HBA 6, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): CC1Oc2ccccc2OC1CNCC1CCN(c2ncccn2)CC1
InChIKey: OGJLWAUKNAZCQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 354.45, ALogP 2.51, HBA 6, HBD 1, PSA 59.51, QED 0.89
Compound (SMILES): CC1(CNCC2CCN(c3ncccn3)CC2)COc2ccccc2O1
InChIKey: LDDHERVSSWYDKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 354.45, ALogP 2.51, HBA 6, HBD 1, PSA 59.51, QED 0.89
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(N)c(O)c(N)cc3o2)cc1
InChIKey: ALORFJGZFRLFCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: FQNJMOGJZPLYSU-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.65, ALogP 6.34, HBA 2, HBD 3, PSA 80.99, QED 0.19
Compound (SMILES): CC1NC(CN)(CO)C(O)C(O)C1O
InChIKey: AZXFRLATBKJXFM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 206.24, ALogP -3.25, HBA 6, HBD 6, PSA 118.97, QED 0.28
Compound (SMILES): C#CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: ZAZXEMSNSTVIIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 0.73, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(C(C)(C)C)ccn32)n(Cc2ccccc2)c1=O
InChIKey: GWMULTMVYLNOQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 390.49, ALogP 3.57, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-CBBWQLFWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: WSTYSIWMSQMTSY-YHUYYLMFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.5, ALogP 1.92, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BBEVNYGQARSQPY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.42, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: FJLSZBZWFBWFHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.44, ALogP 2.69, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(O)c2ccccc2n1
InChIKey: FTVPGDNDCBOJKY-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 514.67, ALogP 5.97, HBA 4, HBD 3, PSA 98.32, QED 0.19
Compound (SMILES): c1ccc(N2CCN(CCCc3ccc4ccccc4c3)CC2)cc1
InChIKey: ZDMWBBFQNAAKPP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat membranes using [3H]SCH-23390 as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(Cl)cc1
InChIKey: MISMTJZRIUCAFB-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 497.08, ALogP 6.76, HBA 2, HBD 3, PSA 77.23, QED 0.23
Compound (SMILES): CC(C)C(O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LKWCQYJVTLRMCS-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 274.36, ALogP 3.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CC(O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BSCZVQYLIWXEKA-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 246.31, ALogP 2.47, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: LDLBAAURBBVHGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.38, ALogP 2.27, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Stimulation of glycogen synthase in CHO cells expressing human insulin receptor
Measurement: EC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): COc1cc(Nc2nccc(-c3cccnc3)n2)cc(OC)c1OC
InChIKey: QJCXQYYKOKAXEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.37, ALogP 3.31, HBA 7, HBD 1, PSA 78.39, QED 0.74
Compound (SMILES): c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: NICAAVHYYGSEJF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat membranes using [3H]SCH-23390 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.43, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)c1cnc2ccccc2c1
InChIKey: UOKGBYPOUSZWRS-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 4.37, HBA 3, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CC1C(=O)Nc2ccccc21)NC(=O)c1cnc2ccccc2c1
InChIKey: ZNSOSUQNZXYTSJ-MPSNESSQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 514.67, ALogP 5.67, HBA 4, HBD 2, PSA 91.4, QED 0.29
Compound (SMILES): c1ccc(CN2CCNCC2)cc1
InChIKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.26, ALogP 1.09, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1
InChIKey: YZLHLVJLTOPOHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.46, ALogP 5.26, HBA 2, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCc3ccc(F)cc3)c2c1
InChIKey: SQYVDOZLQKXMLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.42, ALogP 5.53, HBA 1, HBD 2, PSA 53.09, QED 0.45
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1O[C@H](CCC(=O)O)CC2
InChIKey: YWYUQSGYKDEAMJ-QFIPXVFZSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 539.67, ALogP 5.37, HBA 6, HBD 2, PSA 103.32, QED 0.29
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIKey: DVRATNSLOSMOJB-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 482.07, ALogP 6.37, HBA 2, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): CCCN1CCN(c2ccccc2)CC1
InChIKey: SLEQRFMTAWGXRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 204.32, ALogP 2.22, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Cl)cc1CO
InChIKey: LVZJJQJUGMAHIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Selectivity for norepinephrine transporter
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.85, ALogP 4.05, HBA 3, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: DRUGMATRIX: Adenosine A1 radioligand binding (ligand: DPCPX)
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc(OC)c1OC
InChIKey: NQXBCUWKAWQTMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.49, ALogP 2.72, HBA 9, HBD 2, PSA 93.66, QED 0.6
Compound (SMILES): c1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: IOOPAUYHVADGIS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity determined in radioreceptor binding assay by using [3H]SCH-23390 radioligand against dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: RQDGBNLSKUOAJD-SFTDATJTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at C-C chemokine receptor type 5
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.62, ALogP 4.72, HBA 4, HBD 0, PSA 53.73, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: RTZSWSVEJWVMPW-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 4.72, HBA 3, HBD 2, PSA 78.09, QED 0.37
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ccccc2c1
InChIKey: NXLUVNLAIMWEEO-SSEXGKCCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 497.68, ALogP 6.87, HBA 2, HBD 2, PSA 65.2, QED 0.2
Compound (SMILES): c1ccc2c(c1)OCC(CNCC1CCN(c3cccc4c3OCCO4)CC1)O2
InChIKey: OGFDOBGWVXITBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.49, ALogP 3.1, HBA 6, HBD 1, PSA 52.19, QED 0.84
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: BHLFQSQXXBNXJD-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: DTKUANPECHGGBY-UNMCSNQZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at C-C chemokine receptor type 5
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 502.63, ALogP 5.48, HBA 4, HBD 0, PSA 39.68, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)/C=C/P(=O)(O)O)cc1.CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIKey: CPLKYWSCGUMTQY-ZICVVLIHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 724.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: DYBGOWFLTWBIJD-HNRCJHGASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 596.73, ALogP 0.84, HBA 7, HBD 6, PSA 192.61, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: UEGOAAXVUJWIHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[nH]1
InChIKey: BYRJLHZCBZABOV-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.6, ALogP 5.05, HBA 2, HBD 3, PSA 80.99, QED 0.33
Compound (SMILES): c1ccc2c(c1)OCC(CNCC1CCN(c3cccc4c3OCC4)CC1)O2
InChIKey: CKEHNJZQODAPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.49, ALogP 3.27, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(NCCN)nc3)n2)cc(OC)c1OC
InChIKey: QNULKTUETCUJKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.45, ALogP 2.68, HBA 9, HBD 3, PSA 116.44, QED 0.5
Compound (SMILES): C[C@@H](O)C1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CDKUWLLYHVOVCD-PXMQNUKVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Inhibitory effect against L929 Cell S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 277.28, ALogP -1.01, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)F
InChIKey: FUMBQHYWMFCKTB-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of fatty acid amide hydrolase
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 356.55, ALogP 6.43, HBA 2, HBD 0, PSA 34.14, QED 0.19
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc21
InChIKey: BCDVKMOAMMODMM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nccs2)=CCc2ccccc21
InChIKey: QGLIEPQLAXSZRG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.52, ALogP 3.58, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIKey: RQMPMSIEFFKLGD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 432.52, ALogP 4, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CN(CCCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIKey: HUIWUMINMQIJSX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.51, ALogP 3.55, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(CCl)[C@@H](O)[C@H]1O
InChIKey: CWXWTVUEORINIV-VDAHYXPESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 281.7, ALogP -0.15, HBA 7, HBD 3, PSA 110.08, QED 0.52
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC
InChIKey: AUDRDSJPHLTEGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of fatty acid amide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 266.34, ALogP 5.72, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): CC(C)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: GWRZAKQWUQRPDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.25, ALogP 4.12, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FNBJMQJWFBTPGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 349.22, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CP(=O)(O)CCCN
InChIKey: NHVRIDDXGZPJTJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NCCC[PH](=O)O
InChIKey: ZTHNRNOOZGJLRR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 123.09, ALogP -0.2, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): O=C(CCCCCCS)Nc1ccccc1
InChIKey: CFKBMXXDXYFDET-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 237.37, ALogP 3.51, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: AZEWYBRFBDWZGW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 246.19, ALogP 2.17, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): O=C1CC2(CCCC2)C(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)O1
InChIKey: OKYUOPQSBVIWPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 456.61, ALogP 3.19, HBA 7, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: REMWHFWKWGUPSX-UBFBUDJESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: The compound was tested for inhibition of Human Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 708.86, ALogP 3.97, HBA 8, HBD 6, PSA 158.25, QED 0.1
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCC(O)CN1CCN(c2nsc3ccccc23)CC1
InChIKey: CDXMFKTZKATLJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.67
Compound (SMILES): O=C(OCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: NRWFQUHIGJOJDH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.36, ALogP 3.34, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: AHYRWGKJSFMLOD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 299.41, ALogP 4.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCCCc1ccc(C#Cc2cc(Cc3c(C)cc(OCC(=O)O)cc3C)cc(C(C)C)c2O)cc1
InChIKey: AYKYCMVGVMAFJO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.66, ALogP 7.32, HBA 3, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZYAFLPJDVKKQI-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against prostaglandin G/H synthase 1 of human whole blood
Measurement: IC50 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 338.43, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: PBZAEAFSLYJVGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.5, ALogP 5.76, HBA 5, HBD 2, PSA 109.9, QED 0.33
Compound (SMILES): O=C(OCc1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BUVUAMDJGFSXDF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 271.36, ALogP 3.34, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)Cc3ccccn3)c2=O)c1
InChIKey: ACHAWAOSLYJAMP-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity towards rat GnRH gonadotropin releasing hormone receptor
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 520.58, ALogP 4.24, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: ISYWJMZRGKKVRB-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1179.63
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H]3O)c2n1
InChIKey: CYNAJKSFAJRTCT-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1019.67
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: GYWQBPYNAGLBSC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1
InChIKey: LUXAHBUKMVESIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 320.48, ALogP 4.63, HBA 4, HBD 2, PSA 41.99, QED 0.55
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-IHWZXDPASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIOCWTZRIYXTEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-QLFDAEIZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-IHWZXDPASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)CCc3ccccn3)c2=O)c1
InChIKey: OFKJZTZWKLEUHT-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.61, ALogP 4.28, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CVNQIEKSHLAVBX-NHKHRBQYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 598.7, ALogP 3.89, HBA 6, HBD 4, PSA 144.91, QED 0.19
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: NEWSIMOBDLUORJ-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 345.83, ALogP 3.46, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: ULYAVZFGXSQWBB-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.38, ALogP 2.81, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIKey: SZUVGMCKKLJAFX-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 336.4, ALogP 2.68, HBA 5, HBD 1, PSA 78.25, QED 0.93
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 307.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: JUASDDPTEREPES-VJBWXMMDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.58, ALogP 3.61, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: ONJATSAJIVHMLQ-GVAUOCQISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 481.64, ALogP 4.39, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(OCC)ccn2)CC1
InChIKey: KGIKZYZMTIMJTM-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 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 293.37, ALogP 2.51, HBA 5, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=O)OC3=O
InChIKey: HWMRUPZOGNOXNE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.53, ALogP 6.41, HBA 8, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: RYSYGNANNWCOSN-QAXCHELISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: TZULDDUNYAGRDC-JFKVGHNISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity for inhibition of HIV-2 proteinase was assayed in infected MT-4 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 745.92, ALogP 3.24, HBA 9, HBD 6, PSA 176.35, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: GQBXEDCNLAXENR-YPKYBTACSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 600.76, ALogP 4.8, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): O=C(CCCCCS)Nc1ccccc1
InChIKey: IFUHTURYMZWNNJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 223.34, ALogP 3.12, HBA 2, HBD 2, PSA 29.1, QED 0.56
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1C#N
InChIKey: GSMWKYQZPCPTFR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.52, ALogP 3.28, HBA 6, HBD 2, PSA 116.58, QED 0.53
Compound (SMILES): CCP(=O)(O)CCCN
InChIKey: RWCIPYZWXPUGRM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 151.15, ALogP 0.63, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-QLFDAEIZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NESWMMSOVUUTDH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.41, ALogP 4.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-OGRHDZSBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for binding activity against HIV-1 Protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: RDCAEKWUGPXPHR-JBOQNHBVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 612.73, ALogP 4.28, HBA 6, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C#N)c2n1
InChIKey: HRMANULVIPULPC-OQLLNIDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 593.01, ALogP 6.46, HBA 5, HBD 1, PSA 95.32, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 378.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 15 to 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: VCNRITFCECGWNQ-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)OC(=O)CC2c1ccccc1
InChIKey: DVIONHZDAYXRBA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.29, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
InChIKey: LRFPQMIXTRKWGR-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 555.03, ALogP 5.45, HBA 6, HBD 1, PSA 104.55, QED 0.28
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCC(=O)O)c3C#N)c2n1
InChIKey: YAOHXRHHUWDNDM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.98, ALogP 3.77, HBA 6, HBD 3, PSA 144.65, QED 0.34
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73