lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2c(Cl)ccc3c2C(CCC3)C1
InChIKey: KELNXILYABMXFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 235.76, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: YYGKSMKAYKZSBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(N)=O)C(N)=O
InChIKey: VRWGJYWTUFHEQV-MLNNCEHLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 640.63, ALogP -1.04, HBA 8, HBD 7, PSA 260.55, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+](C)(C)C)C(=O)CC)OC.[I-]
InChIKey: VUFWUMBQRRRZBD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 586.88, ALogP 7.07, HBA 6, HBD 1, PSA 94.17, QED 0.09
Compound (SMILES): ClC(Br)Br
InChIKey: GATVIKZLVQHOMN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.28, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CCC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: KXRGUCHKDGYOHL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.35, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: AETQCZVPWXCWNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(O)cc2)C(=O)NC1=O
InChIKey: YWMNFLBWYIYERG-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): CN1CCc2ccc(Cl)c3c2[C@H](CCC3)C1
InChIKey: JMKKCTPTLYGDIG-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 235.76, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: CTVPMDSEKDRELN-RPWUZVMVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQWFBQBJSJTMCW-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 855.01, ALogP 4.25, HBA 8, HBD 7, PSA 245.36, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: SWAZORFPVNPJJA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1\CN2CCC1C2
InChIKey: XUFIACFPXOFBTM-ZDWRFWLISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 294.4, ALogP 3, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(F)cc2)CC1)CCC3
InChIKey: UWPMACBSCARCRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboximidotryptamine ([3H]-5-CT) from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 438.97, ALogP 5.96, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: CAEHKTJNVMDKLN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)cc1
InChIKey: WYXRJHQCPFMVDM-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C
InChIKey: ZAQXRMIJMOHAKE-SWYRRKHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): COc1cccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)c1
InChIKey: SDCHARFPZYFAKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.2, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: WHASIRNOCBFBSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: QOJSERWVVHZZPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.17, ALogP 3.09, HBA 6, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: NVYMBZSBOQRSFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 350.85, ALogP 3.29, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCC[N+](C)(C)C)OC.[I-]
InChIKey: JPRUQOCHWGNWLY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.82, ALogP 6.42, HBA 5, HBD 2, PSA 85.89, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+](C)(C)C)C(C)=O)OC.[I-]
InChIKey: FBYIRUMSMHTAEI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 572.85, ALogP 6.68, HBA 6, HBD 1, PSA 94.17, QED 0.1
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(O)nc1c2C
InChIKey: WKPDFIDLZGAWOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.33, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: IYVZGXAXYHRGQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.17, ALogP 3.09, HBA 6, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O
InChIKey: PYBQDPOCAWUSJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.2, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): COc1cccc(C#C/C(C)=C/CO/N=C2/CN3CCC2C3)c1
InChIKey: RQLWUVFUIBMGAI-LFMLCPNBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): COc1cccc(C#C/C(C)=C\CO/N=C2/CN3CCC2C3)c1
InChIKey: RQLWUVFUIBMGAI-RBVZTRIESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1
InChIKey: ZFJLHOJPSZZLSS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+](C)(C)C)C(=O)N1CCCC1)OC.[I-]
InChIKey: PJBDWWWPQWTMTP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 627.93, ALogP 7.35, HBA 6, HBD 1, PSA 97.41, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+](C)(C)C)C(=O)N(C)C)OC.[I-]
InChIKey: OENGOBNICDVFCB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 601.89, ALogP 6.82, HBA 6, HBD 1, PSA 97.41, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+](C)(C)C)C(=O)OC)OC.[I-]
InChIKey: QQFYWMFEQUTFDZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 588.85, ALogP 6.9, HBA 7, HBD 1, PSA 103.4, QED 0.07
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: BBJNWOVHBXFYFH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of binding of [125I]-T3 to human Thyroid hormone receptor alpha-1 in CHO-K1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 604.18, ALogP 5.68, HBA 4, HBD 1, PSA 76.74, QED 0.26
Compound (SMILES): COc1ccc(C#C/C(C)=C\CO/N=C2\CN3CCC2C3)cc1OC
InChIKey: IXFZALYIIGAARV-RDLACQNYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.42, ALogP 2.71, HBA 5, HBD 0, PSA 43.29, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: REOPBPDUXSVBMY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 308.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: OBHMLAGZGKDJMY-UHTVJTLDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 838.9, ALogP -1.82, HBA 10, HBD 10, PSA 329.75, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2nn[nH]n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: QOPMUHIOJMLCPO-PUABCZFRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 812.93, ALogP -2.32, HBA 12, HBD 9, PSA 326.68, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: LLELAEGDEATZFN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O
InChIKey: IDPHPRPMCOPJNX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.75, ALogP 2.53, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1
InChIKey: TVXWKAUMIVTQTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+]1(C)CCOCC1)C(C)=O)OC.[I-]
InChIKey: RLLINGLOZSPPMB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 614.89, ALogP 6.45, HBA 7, HBD 1, PSA 103.4, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+]1(C)CCCCC1)C(C)=O)OC.[I-]
InChIKey: QSMQNEAVBZAFMC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 612.92, ALogP 7.6, HBA 6, HBD 1, PSA 94.17, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+]1(C)CCCC1)C(C)=O)OC.[I-]
InChIKey: JTDHSKIHFUMFOY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 598.89, ALogP 7.21, HBA 6, HBD 1, PSA 94.17, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: RMLWKXHTADHNDS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1cccc(C#C/C(C)=C/CO/N=C2\CN3CCC2C3)c1
InChIKey: RQLWUVFUIBMGAI-CIGHJNMPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): COc1cccc(C#C/C(C)=C\CO/N=C2\CN3CCC2C3)c1
InChIKey: RQLWUVFUIBMGAI-KZHUEHDYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1
InChIKey: BOKIQWSDLBGRGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 308.29, ALogP 1.86, HBA 4, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: YTOGUEKUZBZZGH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.17, ALogP 3.09, HBA 6, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)C(=O)O)c(F)c1
InChIKey: WVIKBEPPBZWZDN-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 661.65, ALogP 1.41, HBA 11, HBD 6, PSA 236.51, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+](C)(C)C)C(=O)NCCC)OC.[I-]
InChIKey: QZVCXBLAAPKZAF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.92, ALogP 7.25, HBA 6, HBD 2, PSA 106.2, QED 0.07
Compound (SMILES): CSc1nc(O)c(C)c(Cc2c(F)cccc2F)n1
InChIKey: XRNOWFHRLDKKSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.31, ALogP 3.08, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
InChIKey: VTMJQSPPJIJGNW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB-2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 599.66, ALogP 6.55, HBA 9, HBD 2, PSA 106.1, QED 0.19
Compound (SMILES): COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1
InChIKey: PFDTUGRHCXXOIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 338.32, ALogP 1.87, HBA 5, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C\CO/N=C1/CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-SOBFFKKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-XNSDCXBGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: RZMARTVDMQPCDI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): C=C(Cl)CCl
InChIKey: FALCMQXTWHPRIH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 110.97, ALogP 1.98, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): CC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: SWMIPBWORQVDRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(O)cc(C)c3cc21
InChIKey: UOYTXPZOHZGXMV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 254.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): OCc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn2c1
InChIKey: SAPCLYRXCUDCRV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: LCTMPMFLXABADB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of binding of [125I]-T3 to human Thyroid hormone receptor alpha-1 in CHO-K1 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 562.1, ALogP 4.64, HBA 4, HBD 1, PSA 76.74, QED 0.36
Compound (SMILES): O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc([N+](=O)[O-])c1
InChIKey: BDNALELXSRUQLO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 335.32, ALogP 2.03, HBA 5, HBD 1, PSA 92.55, QED 0.53
Compound (SMILES): COc1ccc(C#C/C(C)=C/CO/N=C2\CN3CCC2C3)cc1OC
InChIKey: IXFZALYIIGAARV-FREDXINFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 340.42, ALogP 2.71, HBA 5, HBD 0, PSA 43.29, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: MLOQSVWTCLRPKQ-YHTKYKIRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 798.79, ALogP -3.06, HBA 11, HBD 10, PSA 338.98, QED 0.06
Compound (SMILES): CN1CCc2cccc3[nH]cc(c23)C1
InChIKey: UNYZCCDZGZDKJH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 186.26, ALogP 2.16, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OFRAHDVVPTUMQH-WPMUBMLPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 922.96, ALogP -3.44, HBA 13, HBD 13, PSA 396.65, QED 0.02
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2ccccc2SC1c1cccc([N+](=O)[O-])c1
InChIKey: VZLQGKDGWRSDGQ-FBMGVBCBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to calcium channels of guinea pig myocardium
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.4, ALogP 4.95, HBA 6, HBD 1, PSA 84.96, QED 0.48
Compound (SMILES): Cc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: FVQOIDZBAPLYGQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): OCc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: AYTNWERJAAXIPL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): COc1ccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)cc1
InChIKey: PPTPZHKDEWOKFO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1
InChIKey: ROUPUTCHGWRJJN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 325.28, ALogP 1.78, HBA 6, HBD 3, PSA 121.57, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: RHSQSBUWCSRWKA-YFGPYGAYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 841.85, ALogP -1.43, HBA 11, HBD 10, PSA 333.19, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DBHIXXTUDXPKHG-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc(Cl)c1
InChIKey: STWYGLPNRVNBTD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 324.77, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1[N+](=O)[O-]
InChIKey: FAYCRVHZDSFSBE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 335.32, ALogP 2.03, HBA 5, HBD 1, PSA 92.55, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: SFKLYNQMNUKMDB-GBESFXJTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 512.5, ALogP 0.21, HBA 6, HBD 5, PSA 188.36, QED 0.26
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HEURYSWBWQAXDP-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 754.89, ALogP 2.6, HBA 7, HBD 8, PSA 227.85, QED 0.06
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2coc3cccc(c23)N1C
InChIKey: UXYXAGGULYETGK-LRDDRELGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKC alpha expressed in Sf9 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 302.37, ALogP 1.93, HBA 4, HBD 2, PSA 65.71, QED 0.89
Compound (SMILES): C[Si](C)(C)c1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: VLCYCTQMMKCUDI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.01
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc4ccccc4c3)ccc2c1O
InChIKey: QUXDLMJXPRKFCH-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.35, ALogP 4.37, HBA 4, HBD 2, PSA 79.65, QED 0.57
Compound (SMILES): CN(C1=C(c2ccc(Cl)cc2)C(=O)NC1=O)c1ccccc1
InChIKey: OXDDQEIQYYBUAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 2285 nM (pChEMBL 5.639999866485596)
Descriptors: MW 312.76, ALogP 2.84, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O
InChIKey: SUABDDVZIZDZDO-BPGXIDAJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 943.95, ALogP -5.79, HBA 14, HBD 15, PSA 481.28, QED 0.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: JRBFXEOBSAAIFI-ZPBRQTHWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 843.83, ALogP -4.05, HBA 12, HBD 12, PSA 390.86, QED 0.04
Compound (SMILES): O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1Cl
InChIKey: AXHDZQIQLDXLGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.77, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1
InChIKey: NPACVUDPISMSSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.31, ALogP 2.1, HBA 5, HBD 1, PSA 92.55, QED 0.53
Compound (SMILES): CCBr
InChIKey: RDHPKYGYEGBMSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 108.97, ALogP 1.4, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1
InChIKey: ACQZMAJVOPRMQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 264.28, ALogP 2.17, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccccc1
InChIKey: QQNWTHYCTZYQSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 298.73, ALogP 2.82, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): CN1CCC(c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: HWGRXMGWRMFWAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: IOTPUQIURNWCBL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 90.16 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.37, ALogP 5.25, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1scc[n+]1CC)C(C)=O)OC.[I-]
InChIKey: NIBOKKOYTZTCCK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 612.9, ALogP 7.54, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): COC(=O)/C(OC(C)=O)=C(\NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C
InChIKey: CMQGPOIKXLWVHT-BMGMVSBWSA-N
Target: S-formylglutathione hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: Q9GJT2
Assay: Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 10 nM
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 762.24, ALogP 1.79, HBA 11, HBD 4, PSA 223.45, QED 0.13
Compound (SMILES): COc1cc(OC)c([C@@H]2[C@H](C)[C@@H](C)[C@H]2c2cc(OC)c(OC)cc2OC)cc1OC
InChIKey: WCERJEZPIONOJU-LHEXPUQLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 416.51, ALogP 4.89, HBA 6, HBD 0, PSA 55.38, QED 0.61
Compound (SMILES): Fc1ccc(-c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccncc2)cc1
InChIKey: YOFQALFMYOUGSF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 420.73 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): O=C(CCCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1)c1ccccc1
InChIKey: KTOYNSNMIZMYQQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 636.88, ALogP 8.03, HBA 7, HBD 0, PSA 59.83, QED 0.09
Compound (SMILES): O=C(CCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1)c1ccccc1
InChIKey: JKLHZMSMCPAPNY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.112 nM (pChEMBL 9.949999809265137)
Descriptors: MW 622.85, ALogP 7.64, HBA 7, HBD 0, PSA 59.83, QED 0.09
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(O)(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IQHRTSKPOQAZBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.38, ALogP 3.6, HBA 4, HBD 2, PSA 108.35, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(N)=O
InChIKey: DVMRXDWJDNPMED-CJARZZAJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 885.94, ALogP -3.29, HBA 12, HBD 11, PSA 383.15, QED 0.02
Compound (SMILES): N=C(N)c1cccc(-c2ncccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: MYPSYCRELCNXMW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 471.54, ALogP 3.6, HBA 5, HBD 4, PSA 152.02, QED 0.25
Compound (SMILES): N=C(N)c1cccc(-c2ncsc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GKKGZTBPIJGYTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 477.57, ALogP 3.66, HBA 6, HBD 4, PSA 152.02, QED 0.25
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: ZIRPNTIMTLOHIL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 320.63 nM (pChEMBL 6.489999771118164)
Descriptors: MW 252.29, ALogP 4.19, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): Clc1ccc(-c2ccc(-c3ccncc3)[nH]2)cc1
InChIKey: XPWZPRGVSSXETH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)c1
InChIKey: GWBKUWJEWLWOTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1
InChIKey: LJHWVFJTDNXUTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.28, ALogP 1.78, HBA 6, HBD 3, PSA 121.57, QED 0.45
Compound (SMILES): Fc1ccc(-c2cc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
InChIKey: GFHBMDLZPIDPHI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 801.68 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): Fc1ccc(-c2cc(C3CCCCC3)[nH]c2-c2ccncc2)cc1
InChIKey: KVOWJSITTRQRSW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 180.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 320.41, ALogP 5.93, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): CCCOc1c(NC(=O)N(C)O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: INTBCVQSXXPZPS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.55, ALogP 4.96, HBA 8, HBD 2, PSA 107.95, QED 0.36
Compound (SMILES): CCCOc1c(NC(=O)NO)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: MWHGHQWTNUKKLX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.53, ALogP 4.61, HBA 8, HBD 3, PSA 116.74, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2ccc(O)cc2)CC1
InChIKey: PEWCXBPTRJHDGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 368.48, ALogP 3.58, HBA 5, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1
InChIKey: ALEHPEWAKSJMDC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O
InChIKey: HFIYFKUCCHWYDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): CCCOc1c(NC(=O)N(O)Cc2ccccc2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: GODQIDMDYBTWQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 566.65, ALogP 6.53, HBA 8, HBD 2, PSA 107.95, QED 0.19
Compound (SMILES): C(=C\c1ccccc1)\CN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1
InChIKey: DSKZBOZPIWASID-WJDWOHSUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 606.86, ALogP 8.08, HBA 6, HBD 0, PSA 42.76, QED 0.13
Compound (SMILES): CN1CCc2c(Cl)ccc3c2C(CCCC3)C1
InChIKey: VRVFNIILSRTOCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 249.78, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2c(Cl)ccc3c2C(CCC3)C1
InChIKey: IVXZXHVIIMPLMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.03, ALogP 5.11, HBA 3, HBD 0, PSA 40.62, QED 0.47