lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)c1
InChIKey: WGVJSWSLJQVVLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): COC(=O)c1cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C(C)C)no1
InChIKey: DZHQUOCAZBRQCK-MBSDFSHPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.54, ALogP 1.3, HBA 10, HBD 4, PSA 203.23, QED 0.18
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: GYCHMCNDCKTYHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 569.64, ALogP 2.4, HBA 9, HBD 3, PSA 166.93, QED 0.21
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: SXQQCGIJAURFQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 623.71, ALogP 1.18, HBA 10, HBD 4, PSA 203.3, QED 0.15
Compound (SMILES): O=Cc1ccc(-c2cccs2)s1
InChIKey: FYBWRAXKYXTOQC-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 11756 nM (pChEMBL 4.929999828338623)
Descriptors: MW 194.28, ALogP 3.29, HBA 3, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: QCJIDMPIJUWNKR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CCCCN1C(=O)C(C)(C)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: NUCVLFOKVURHDM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 533.65, ALogP 4.38, HBA 5, HBD 1, PSA 103.86, QED 0.41
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3)oc2-c2ccncc2)cc1
InChIKey: XMEBUFZUJWSUHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.79, ALogP 6.47, HBA 2, HBD 0, PSA 26.03, QED 0.42
Compound (SMILES): Oc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: DGBLAQLVJBSWLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.37, ALogP 5.12, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): CCN(C)CCc1c(-c2ccccc2F)[nH]c2ccccc12
InChIKey: QRWSJJRUANBJHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: ICGLLKHAGNAOKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 426.52, ALogP 6.44, HBA 2, HBD 1, PSA 51.74, QED 0.34
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJUSHLPQKJYNMD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=Cc1cccs1
InChIKey: CNUDBTRUORMMPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 112.15, ALogP 1.56, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): OCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: ZKPTVJPUVOPSSN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.26, ALogP 1.53, HBA 5, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)C[C@@H]1Cc1cncn1C
InChIKey: WNYVRXJDBXLEMN-ONGXEEELSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 221.3, ALogP 1.08, HBA 3, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3c(cc2c1)n(C)c(=O)n3C)C1CCCCC1
InChIKey: OWLBHLHEJOEOTN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 410.52, ALogP 3.38, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): O=Cc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIKey: PMPDDPJYARBNGV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 276.41, ALogP 5.02, HBA 4, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): Cc1cc(-c2cc(-c3ccc([S+](C)[O-])cc3)[nH]c2-c2ccc(F)cc2)ccn1
InChIKey: LFVBYBOZGWMFLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.48, ALogP 5.6, HBA 2, HBD 1, PSA 51.74, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: NRXVRNHRRJNYFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 5.59, HBA 3, HBD 1, PSA 54.98, QED 0.47
Compound (SMILES): COc1ccc2c(Cc3ccc(C(C)(C)C)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: SXDADHLAMDDVJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.5, ALogP 5.92, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1ccc2c(Cc3ccc(C)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: KSUTXMAMWDDDDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 334.42, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): C/C=C1/c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: DISSGPVGANAWAA-ZUWFHJRGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 316.45, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC[C@@H]1C(=O)NC[C@@H]1Cc1cncn1C
InChIKey: LWYKXKGPFMXVIY-WPRPVWTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 207.28, ALogP 0.73, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NLYUVFZOJUSMNV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.44, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: JEBVCVUBEGERDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for displacement of [3H]ketanserin from human cloned 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 435.52, ALogP 3.39, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): OCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIKey: WAYZWWNNJZMQCQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 278.42, ALogP 4.7, HBA 4, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): Cn1cnnc1Sc1c([N+](=O)[O-])ncn1C
InChIKey: NMBDIMPYACLUDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.25, ALogP 0.61, HBA 8, HBD 0, PSA 91.67, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: AWSNOGJUHYLCCA-YWZLYKJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.45, ALogP 2.95, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1
InChIKey: RQIIIOLCSXYOBO-CUNXSJBXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 639.64, ALogP 4.44, HBA 6, HBD 4, PSA 150.9, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QZDOFOUKELTJRS-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 653.67, ALogP 4.52, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: WTDVEFVYINBNSI-JTSKRJEESA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 569.51, ALogP 1.65, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F
InChIKey: ZHCWWOOIEILUBJ-URXFXBBRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 555.53, ALogP 2.8, HBA 6, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): CNC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C(C)C
InChIKey: GENCGRYQOPIGLR-BONVTDFDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 30 mins before Acetyl-Asp-Glu-Val-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 479.38, ALogP 0.04, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2cc(O)ccc21
InChIKey: FAWOKMLNLQMFGL-UKTHLTGXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against Aromatase was determined using [1-beta,2beta-3H]testosterone as radioligand
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 251.28, ALogP 3, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CCc1ccc(Cc2ccc(C(C)C(=O)O)c3cc(OC)ccc23)cc1
InChIKey: MFHLHGZNTQECQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 348.44, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccc2c(Cc3ccccc3Cl)ccc(C(C)C(=O)O)c2c1
InChIKey: VCKVNCFWRSDZRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.83, ALogP 5.28, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC[C@@H]1C(O)SC[C@@H]1Cc1cncn1C
InChIKey: GYARYICIOJNOLJ-AZXCQMJXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.34, ALogP 1.67, HBA 4, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1N
InChIKey: GELFVRXBACZDOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for displacement of [3H]ketanserin from cloned rat 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.47, ALogP 1.31, HBA 7, HBD 3, PSA 122.99, QED 0.26
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: WPVPGOVQVGOWCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.59, ALogP 5.63, HBA 3, HBD 2, PSA 61.02, QED 0.38
Compound (SMILES): Nc1noc(C2CN3CCC2C3)n1
InChIKey: XARSDFQMNNNPBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 180.21, ALogP 0.07, HBA 5, HBD 1, PSA 68.18, QED 0.66
Compound (SMILES): CC[C@H]1C(=S)SC[C@@H]1Cc1cncn1C
InChIKey: YCCVZRIFCRPGSK-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 240.4, ALogP 2.68, HBA 4, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): C[C@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC[C@H]1C(=O)NC[C@@H]1Cc1cncn1C
InChIKey: LWYKXKGPFMXVIY-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 207.28, ALogP 0.73, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: WWUMBYUDWCLUIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for displacement of [3H]ketanserin from human cloned 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 1.72, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1CN(Cc1ccc(Cl)cc1)CC2
InChIKey: DTSBUYTYJIUAIH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human Dopamine receptor D4 expressed in CHO K-1 cells in vitro
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 341.79, ALogP 3.71, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)cc2-c2ccccn2)cc1
InChIKey: OLEFUWVGCVDUAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): COc1ccc(Oc2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: YIWWUAJBMCCROV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for displacement of [3H]ketanserin from cloned rat 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.52, ALogP 3.51, HBA 6, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)c1
InChIKey: RGZLDMQEPQXOPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.37, ALogP 5.32, HBA 3, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: HKDMFCFZBNJOPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 341.37, ALogP 5.32, HBA 3, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCC(O)CC4)ccc2-3)CCC(O)CC1.[I-].[I-]
InChIKey: YQNYVQGFHKOUSX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.7, ALogP 2.76, HBA 5, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1Cl
InChIKey: WYMURAMTXAUWGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for displacement of [3H]ketanserin from cloned rat 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.9, ALogP 2.38, HBA 6, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): C[C@@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC[C@@H]1C(O)OC[C@@H]1Cc1cncn1C
InChIKey: ZBJCAOLDEOJYGM-AZXCQMJXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model)
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 210.28, ALogP 0.95, HBA 4, HBD 1, PSA 47.28, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: GXKHPUKGZPDYCB-YWZLYKJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 541.45, ALogP 1.93, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): CC[C@H]1C(=O)N(C)C[C@@H]1Cc1cncn1C
InChIKey: WNYVRXJDBXLEMN-GXSJLCMTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.08, HBA 3, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CC(Cc1ccc(OCCF)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: WXGVWHYUONSYSY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory concentration Beta-2 adrenergic receptor in Guinea pig trachea
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.4, ALogP 2.7, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1
InChIKey: HECGYLJLTJNLNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LRORQQTXWGALKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.59, ALogP 6.23, HBA 3, HBD 2, PSA 61.02, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QBECUNYDIMMBJO-CPJSRVTESA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 605.54, ALogP 2.76, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CWPCXTXIKFDSTN-YWZLYKJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 575.9, ALogP 2.58, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC(=O)NC/C(=C\[C@@H](C)Cc1ccccc1)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O
InChIKey: ZKTUVGXGKBTVGT-LGBQOARMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.52, ALogP -0.72, HBA 9, HBD 7, PSA 220.15, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: XDTUFIAIIBWXBZ-YWZLYKJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.44, ALogP 2.07, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: DDAYCLMEFHFVCY-YWZLYKJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 559.44, ALogP 2.07, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested in vitro for depolarizing response on the rat superior cervical ganglion (mediated by Muscarinic M1 receptor)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: TUVRDSTTWFDDHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 307.4, ALogP 2.5, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(C)C)ccc1C2=O
InChIKey: JIMGGRBZTYNLQQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.51, ALogP 2.24, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCCC4CCO)ccc2-3)CCCCC1CCO.[I-].[I-]
InChIKey: BUKTWYXJIXCZMK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 606.81, ALogP 4.32, HBA 5, HBD 4, PSA 115.73, QED 0.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3c(cc2c1)nc(O)n3C)C1CCCCC1
InChIKey: FQYLSTKWQMFOBG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.49, ALogP 3.78, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): CN(C(=O)CCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: SXAOSCAYNCSZQN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.52, ALogP 4.5, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(CNc2sc3c(c2C#N)CCC3)c1
InChIKey: JETYGILGMHIYFZ-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.99, ALogP 4.4, HBA 5, HBD 1, PSA 73.2, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C)c2sc3c(c2C#N)CCC3)c1
InChIKey: ABAXPVBYROXSHF-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452, ALogP 4.07, HBA 5, HBD 0, PSA 81.48, QED 0.66
Compound (SMILES): CCCCN1C(=O)C(C)(CCCC)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: GISSXIODIAZPTE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 575.73, ALogP 5.55, HBA 5, HBD 1, PSA 103.86, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: PKQPMQYJGPSJFR-KKSFZXQISA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 555.48, ALogP 1.61, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: VETJNHBFETZIMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.44, ALogP 5.59, HBA 3, HBD 1, PSA 54.98, QED 0.47
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C23)[C@]1(C)COC(C)=O
InChIKey: WFRDGWAGSDBCCV-OCQWCAOJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 640.73, ALogP 3.86, HBA 12, HBD 2, PSA 177.48, QED 0.32
Compound (SMILES): Cc1cccc(C)c1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: JBYMTXDPDHHAHR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.55, ALogP 3.02, HBA 5, HBD 1, PSA 51.71, QED 0.73
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OCC(C)C
InChIKey: NHZDMBMVQIMLCJ-XMCGVFKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 597.71, ALogP 4.86, HBA 10, HBD 1, PSA 134.39, QED 0.44
Compound (SMILES): CCC1(CC=C(C)C)Oc2ccccc2-n2cccc2C1=O
InChIKey: HSGMMPYUQOQQOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for Inhibition of HIV-1 RT activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 295.38, ALogP 4.56, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: RRYRKNNNMOVSRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.43, ALogP 5.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCCCO[C@H]1c2c(cc(-c3cccnc3)oc2=O)O[C@@]2(C)C1[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C1C[C@@H]2OC(C)=O
InChIKey: BQYGFWHHBORTRQ-ZDAZUYGVSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 639.74, ALogP 5.58, HBA 11, HBD 0, PSA 140.46, QED 0.19
Compound (SMILES): CCCO[C@H]1c2c(cc(-c3cccnc3)oc2=O)O[C@@]2(C)C1[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C1C[C@@H]2OC(C)=O
InChIKey: LHBZWPDXCMVSKC-SVFNVZSCSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 625.72, ALogP 5.19, HBA 11, HBD 0, PSA 140.46, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](OC(C)=O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: YFPHVKOIVCGPQD-XMCGVFKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 625.67, ALogP 4.33, HBA 12, HBD 0, PSA 157.53, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCS)C(=O)O
InChIKey: JSKMZRNSVVHODZ-HOTGVXAUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.58, ALogP 0.78, HBA 6, HBD 4, PSA 98.74, QED 0.33
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(C)C)ccc1C2=O
InChIKey: CZLLJOGIRSBMQN-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 466.58, ALogP 2.53, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): Brc1ccc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c12
InChIKey: RBUDKKJLRVBPDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.29, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: JLZIBIQTDGMAFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 291.4, ALogP 3.49, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCS)C(=O)OC(C)(C)C)C(=O)O
InChIKey: YWKGATWBJVCPTB-OALUTQOASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.69, ALogP 2.43, HBA 7, HBD 3, PSA 116.25, QED 0.4
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCS
InChIKey: KFOHRXOVVBHHHQ-IRXDYDNUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyl transferase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.6, ALogP 0.87, HBA 7, HBD 3, PSA 87.74, QED 0.28
Compound (SMILES): Clc1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: BFVHDBSZUNMHQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(=O)c1ccccc1)[C@H](C)Cc1ccccc1
InChIKey: MCECBCVBZUFFIN-VPWWIEHXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 600.57, ALogP 1, HBA 10, HBD 6, PSA 217.35, QED 0.15
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZJKXMSBBNMDSIG-NNWZSBEUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.52, ALogP -0.72, HBA 9, HBD 7, PSA 220.15, QED 0.17
Compound (SMILES): CC(=O)NC/C(=C\[C@H](C)Cc1ccccc1)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O
InChIKey: ZKTUVGXGKBTVGT-FVSFYSRESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.52, ALogP -0.72, HBA 9, HBD 7, PSA 220.15, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C(C)C)C(C)C)CC1
InChIKey: BELTUXGFDTXHSK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.63, ALogP 3.97, HBA 6, HBD 1, PSA 60.94, QED 0.55
Compound (SMILES): CC1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCCOC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: NDGBTXPGZRTEQT-XMCGVFKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 597.71, ALogP 5.01, HBA 10, HBD 1, PSA 134.39, QED 0.33
Compound (SMILES): C=CCC1(CC)Oc2ccccc2-n2cccc2C1=O
InChIKey: IFPAKXYBMSSHDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.33, ALogP 3.78, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: MKJHGVZTPBBKML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 308.38, ALogP 2.59, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Clc1ccc2[nH]ccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: IRFLVVGRMBDQSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]quinpirole
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCCF
InChIKey: IZRBTAOACLYFOA-PVINZEOUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 374.5, ALogP 6.27, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: HHIXIADJLOVLQC-BVSJNERWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]9-cis-RA as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.59, ALogP 7.7, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): c1ccc(C(OCCCc2c[nH]cn2)(c2ccccc2)c2ccccc2)cc1
InChIKey: GMCPLFMUIIAJCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 368.48, ALogP 5.35, HBA 2, HBD 1, PSA 37.91, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCNc3ncccc3C(=O)N(C)C)CC2)c(OC)c1
InChIKey: IPRRGOQYCLEODJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 427.55, ALogP 2.42, HBA 7, HBD 1, PSA 70.17, QED 0.62
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCCCC1
InChIKey: HCLMLIZWYIZMGK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.94, HBA 5, HBD 2, PSA 91.34, QED 0.69
Compound (SMILES): Oc1nc2ccccc2n2ccnc12
InChIKey: YTEOFXCKOQBQRA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 185.19, ALogP 1.59, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncc(O)cc2C(=O)N(C)C)CC1
InChIKey: RZFDQPASOAFAKR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.52, ALogP 2.12, HBA 7, HBD 2, PSA 81.17, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: FAEPBXVYMFXGCS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 435.49, ALogP 3.43, HBA 5, HBD 1, PSA 51.71, QED 0.68
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: YTHHMIXZTYAFQZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.58, ALogP 3.53, HBA 5, HBD 1, PSA 51.71, QED 0.68
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: POGQLWFFAXIAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for displacement of [3H]ketanserin from cloned rat 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C2CC2)CC1
InChIKey: GZNDCIYNTSNYLJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 407.56, ALogP 3.29, HBA 5, HBD 1, PSA 51.71, QED 0.68