lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCC(c1ccccc1)c1ccccc1)CCN1CCC[C@@H](C(=O)O)C1.Cl
InChIKey: VMMRGWDMRWAACV-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 5699 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.53, ALogP 3.94, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1ccc(Cl)c(O)c1
InChIKey: BVCFFRSSCQKQLK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory activity against [3H]-SCH- 23390 in Rat Striatal membrane
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 317.86, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: PMWAJBNEYINHIL-VSXUDAEQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.61, ALogP 3.48, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): CNc1cc(-c2[nH]c(-c3ccc(F)c(NC)c3)c3c2C2CCC3C2)ccc1F.Cl.Cl
InChIKey: CBVOZPXUYQNYPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 379.45, ALogP 6.08, HBA 2, HBD 3, PSA 39.85, QED 0.51
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1.Cl
InChIKey: KCLIFHPTVWHVGF-GUTACTQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 305.42, ALogP 4.22, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl
InChIKey: BFZAUYQGOHTKKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: In vitro inhibitory concentration against bovine acetylcholinesterase enzyme
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cl.Cl.O=C(N[C@H](COCc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: CBVGGRGLWQUXHJ-JRXQBJQBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 501.72, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: ZIGGGXSQGOKKRZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 279.81, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cl.NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: GRNINAGHVYRWAO-HLRBRJAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: YHDHTHJQICAWHS-XGEBEWACSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.56, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCCCCCN(c2ccccc2)c2ccccc2)C1
InChIKey: QUXJYCCDIANNFE-GNAFDRTKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.59, ALogP 5.96, HBA 3, HBD 1, PSA 43.78, QED 0.44
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@@H]3CNCC[C@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-RTDQFXPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 2055 nM (pChEMBL 5.690000057220459)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NCc2cc(Br)cc3nc(O)c(O)nc23)cn1.Cl
InChIKey: VZVWYLMCWSLXPI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.21, ALogP 2.44, HBA 6, HBD 3, PSA 108.23, QED 0.64
Compound (SMILES): COc1ccc([C@H](CN)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: BISDZXSPECCJOM-MOGJOVFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 263.38, ALogP 2.68, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): Cl.Fc1ccc(OCCC2CCN(Cc3ccccc3)CC2)cc1.O
InChIKey: ITCPQLZMPDGCBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 313.42, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.NC(=O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: PPDCSVOVZDHAPW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 2.58, HBA 4, HBD 2, PSA 102.15, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChIKey: PFCSZUCVSSSYTR-SJDTYFKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 599.52, ALogP 6.91, HBA 5, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: TUVTYRXODIEMQN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.48, ALogP 3.18, HBA 4, HBD 2, PSA 96.36, QED 0.59
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(C(F)(F)F)cc(CC)c2F)c1.Cl
InChIKey: UUZPXPOHCYPPLT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.36, ALogP 5.43, HBA 1, HBD 3, PSA 47.91, QED 0.39
Compound (SMILES): CCCN1CCC[C@@H]2Cc3cccc(O)c3C[C@@H]21.Cl
InChIKey: XFRCSRFVCSHUCO-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2[C@H]1C.Cl
InChIKey: VEIZGNXHIQVBNX-SLHAJLBXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Br.CCCN(CCc1cccc(O)c1)CCc1ccc(Cl)c(O)c1
InChIKey: VDQIWKPCKYNYRZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory activity against [3H]-SCH- 23390 in Rat Striatal membrane
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.86, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(-c2ccc3ccccc3c2)cc1)c1cccnc1
InChIKey: XJOFFWYWHXPMFJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.64, ALogP 6, HBA 4, HBD 2, PSA 96.36, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@H](C)NC(=O)[C@H]3CNCC[C@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-BGSGGWNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CC(C)N1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SHQIFENZRQKHGC-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl
InChIKey: GCNWIUCYFKDBJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: In vitro inhibitory concentration against bovine acetylcholinesterase enzyme
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Cl.Cl.O=C(N[C@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: BSEVZUGULPURMT-RLPANMPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.69, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccccc1.Cl
InChIKey: HBOXPGCKZVUQOF-ZVWHLABXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 207.32, ALogP 2.14, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cccc(OC)c21.Cl
InChIKey: CCROEPPHGWWJMH-LTXLLRJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cc(OCC2CCN(CC3CC3)CC2)cc(OC)c1OC.Cl
InChIKey: HLHDATPGWZPYRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.44, ALogP 3.21, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cc(OC)c(OC)cc21.Cl
InChIKey: SYUQLBUUIUKGLO-XZQUYJRXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 352.26, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(NC(C)=O)c(COc3cccc4ccc(C)nc34)c2NC(C)=O)cn1.Cl.Cl
InChIKey: OKNGVPJVDLSNHV-CWQUOYFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 645.72, ALogP 5.51, HBA 8, HBD 4, PSA 156.34, QED 0.14
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: FVPCOGTXDAIQAF-MDUARIOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CC1CC1)CC3
InChIKey: FBMBNGLPIIIJDV-PKLMIRHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cl.O=C1c2ccccc2CCC1CC1CCN(Cc2ccccc2)CC1
InChIKey: IGWNZOWASDYNFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.48, ALogP 4.73, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(SC)cc(CC)c2Cl)c1.Cl
InChIKey: YRVCANXJIYRSFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 361.94, ALogP 5.67, HBA 2, HBD 2, PSA 39.12, QED 0.41
Compound (SMILES): COc1ccc([C@H](CN(C)C)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: NTMVOPDZLWZAQO-APTPAJQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 291.44, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Br.CCCN(CCc1ccc(O)cc1)CCc1ccc(Cl)c(O)c1
InChIKey: APVKUEQCIJVHTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory activity against [3H]-SCH- 23390 in Rat Striatal membrane
Measurement: IC50 = 18090 nM (pChEMBL 4.739999771118164)
Descriptors: MW 333.86, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: MNWXMHVTORLWFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.47, ALogP 3.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CN(CC(CCCCCC(=O)O)c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: GTTYLAMVQVQNPJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.95, ALogP 4.17, HBA 4, HBD 1, PSA 87.57, QED 0.55
Compound (SMILES): CC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: CQGQFKBWLUBQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.62, ALogP 5.1, HBA 7, HBD 0, PSA 64.55, QED 0.29
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOCCOCCN(c2ccccc2)c2ccccc2)C1
InChIKey: SERRFKSZWGZBBF-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 412.53, ALogP 3.65, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1.Cl
InChIKey: HVJQLZBXJDYKBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.48, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl
InChIKey: MQAQKHCMPMBWIS-UKOKCHKQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C23CC4C[C@@H](C[C@H]2C4)C3)CC1.Cl.Cl
InChIKey: IQNOUDWTYJAQGN-IBWHFEGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 397.56, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN)c2ccccc2)c(C)c1.Cl
InChIKey: BPTVMTODGGFNIG-KUGOCAJQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 269.39, ALogP 3.39, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-AUQVELQPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.c1ccc(-c2[nH]c(-c3ccccc3)c3c2CNC3)cc1
InChIKey: YPEAIPRBVGQJGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 260.34, ALogP 3.95, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: BKVJVPRYNPTGFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.86, ALogP 4.91, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: GDLQVQPDBALOHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.Nc1ccc2c(c1)sc1c(Nc3cccc(Br)c3)ncnc12
InChIKey: MQJYHVFYOAMBEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 371.26, ALogP 4.93, HBA 5, HBD 2, PSA 63.83, QED 0.49
Compound (SMILES): C#CCNC1CCc2cccc(OC(=O)N(C)C)c21.Cl
InChIKey: LGODVFPWILAYBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.7-6.4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cl.Cl.O=C(NCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: XNAQPOYMGPGYAL-TXKGIAEHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 732.97, ALogP 4.97, HBA 6, HBD 6, PSA 136.72, QED 0.15
Compound (SMILES): COc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1.Cl
InChIKey: QTUGKWDVJADLDG-ZFGDHOEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.58, ALogP 4.09, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): CC(C)NCC(O)CO/N=C1\CC2CCC1(C)C2(C)C.Cl
InChIKey: ASACNNKIYRNLIG-LSJACRKWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.43, ALogP 2.56, HBA 4, HBD 2, PSA 53.85, QED 0.74
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2c(c1)sc1c(Nc3cccc(Br)c3)ncnc12
InChIKey: ICKNBJXXMOMBGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.25, ALogP 5.26, HBA 6, HBD 1, PSA 80.95, QED 0.37
Compound (SMILES): Brc1cccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)c1.Cl
InChIKey: IFJQYQMCHKKKBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membrane was determined by using [3H]DTG as the radioligand
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 388.31, ALogP 3.04, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): C#CCN(C)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: FWILGNWJTGABGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 5.5-45.9
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCCN1CCC[C@@H]2Cc3cccc(O)c3C[C@H]21.Cl
InChIKey: XFRCSRFVCSHUCO-SWYZXDRTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 2807 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)C2CCN(C)CC2)cc1.Cl
InChIKey: LWOSDVNDNOMPCD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6300 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 394.56, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): COCC(O)CNC(C)(C)C.Cl
InChIKey: PHMUEMHLAAFQLX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 161.24, ALogP 0.38, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): Cl.c1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: DDCYPWIFEDEKQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membrane was determined by using [3H]DTG as the radioligand
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.41, ALogP 2.28, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.Cl
InChIKey: UBDIHMWWRSYDFE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 529.22, ALogP 4.18, HBA 5, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): Cl.OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
InChIKey: LEXOZFAQSBWJCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membrane was determined by using [3H]DTG as the radioligand
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.36, ALogP 1.95, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: ZNOCPDWBMYJQTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 291.39, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: CBYYAOPEHXAUHL-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.33, ALogP 2.17, HBA 4, HBD 4, PSA 117.3, QED 0.3
Compound (SMILES): Cl.Ic1cccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)c1
InChIKey: MNFMYCXYTUCWMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membrane was determined by using [3H]DTG as the radioligand
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.31, ALogP 2.88, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCN1CCC[C@H]2Cc3cccc(O)c3C[C@@H]21.Cl
InChIKey: XFRCSRFVCSHUCO-SLHAJLBXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN(CCN1CCN(c2ncccn2)CC1)C(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3.Cl.Cl
InChIKey: FPJGRKGEQUJCHL-KHLLBTIYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.54, ALogP 2.27, HBA 5, HBD 0, PSA 52.57, QED 0.78
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(CC)CCCC)cc21.Cl
InChIKey: ZZVNBOINQNKSOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 31.2-202
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 314.43, ALogP 3.52, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN.Cl
InChIKey: FHKDPFGXJOPEQS-OUKLVGRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit human plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 594.74, ALogP 3.67, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): COc1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12.Cl
InChIKey: ZPEHAGVJJGDTEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 386.27, ALogP 5.36, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Cl.O=[N+]([O-])c1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12
InChIKey: DAFBECFUDPDSMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.25, ALogP 5.26, HBA 6, HBD 1, PSA 80.95, QED 0.37
Compound (SMILES): Cl.Clc1cccc(C(OC2CC3CCC(C2)N3)c2ccccc2)c1
InChIKey: LDDBCEQGZZKDQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.Cl.O=C(NCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZMESJUICBVABBL-ROPMNWSJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 718.94, ALogP 4.58, HBA 6, HBD 6, PSA 136.72, QED 0.16
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIKey: OARGPFMFRLLKPF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): Cl.c1ccc(-c2ccc(NCCCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: ACOXHAMOVZCNAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.49, ALogP 4.39, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2
InChIKey: IANUTTUXYIQPSY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.29, ALogP 6.89, HBA 2, HBD 0, PSA 6.48, QED 0.42
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KLDPYCRMHALRFQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.43, ALogP 7.3, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Br.O=C(O)C1CCN(Cc2cc3nc(O)c(O)nc3cc2[N+](=O)[O-])CC1
InChIKey: KTXIEQKNEKLNTQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for in vitro binding affinity against glycine-bining site of NMDA receptor using [3H]MDL-105519 binding assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.32, ALogP 1.25, HBA 8, HBD 3, PSA 149.92, QED 0.55
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: XJHAJNWDZSAPNQ-UULHHVIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.53, ALogP 4.19, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): Cl.c1ccc(CN2CCC(Nc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: DFOMTUFSOSYRPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 344.46, ALogP 4.22, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1.Cl
InChIKey: DWOIUCRHVWIHAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): CN(CCCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1.Cl
InChIKey: FATRFAFFOORVNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.51, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): Cl.NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O
InChIKey: REJZWKVHWYVHAC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 485.43, ALogP 3.58, HBA 5, HBD 2, PSA 90.01, QED 0.41
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(Cl)cc2)cc1
InChIKey: IZVXZZFCJYXMKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 362.3, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCc1c2c(nc3cccc(/N=C/N(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: PELHWHXWBGPNLD-LABCDGMISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.51, ALogP 2.86, HBA 7, HBD 1, PSA 97.02, QED 0.29
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: GMJSLABTEURMBF-CLSOAGJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.55, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: SUOYLFCIGPMWOT-CFNCMALJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): Cl.c1ccc(-c2ccc(NCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: BCMJKAYCRPMXNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 330.44, ALogP 3.61, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cl.Ic1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: KPFYUNCOZXXZRT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membrane was determined by using [3H]DTG as the radioligand
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.31, ALogP 2.88, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc(N)c1.Cl
InChIKey: VRQAYTYNKZTBGE-CLSOAGJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.56, ALogP 3.67, HBA 4, HBD 2, PSA 69.8, QED 0.56
Compound (SMILES): Cl.Cl.Clc1ccc2c(c1Cl)CN(CCCCCCCCN1CCc3ccc(Cl)c(Cl)c3C1)CC2
InChIKey: QZYHTRKELFPSJG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.37, ALogP 8.06, HBA 2, HBD 0, PSA 6.48, QED 0.31
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)CCC(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1.Cl
InChIKey: RRTCPVYVZWXNDW-UKOKCHKQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit human plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 551.68, ALogP 3.74, HBA 6, HBD 3, PSA 127.59, QED 0.29
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCCCC1.Cl
InChIKey: DMQMZXSQBGQZAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 296.42, ALogP 3.35, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CC[C@@H]1N1CCCC1.Cl
InChIKey: KDIJINBLWNXXEE-IUQUCOCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for the binding affinity to kappa opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: HQHRGZPCFHTZJJ-ZCCFFZJASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 789.08, ALogP 6.53, HBA 6, HBD 6, PSA 136.72, QED 0.1
Compound (SMILES): CN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: MVVCJIVSQDJOOR-VKLKMBQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 353.47, ALogP 2.08, HBA 4, HBD 2, PSA 69.8, QED 0.78
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc([N+](=O)[O-])c1.Cl
InChIKey: NFTSDFMECJAFSL-CLSOAGJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.55, ALogP 3.99, HBA 5, HBD 1, PSA 86.92, QED 0.41
Compound (SMILES): CCN1CCCC1CNc1ccc(-c2ccccc2)nn1.Cl
InChIKey: LADHVXKJEVVHCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 282.39, ALogP 3.04, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C/N4CCOCC4)cccc3nc2-1.Cl
InChIKey: VDJJZNKAOWBRCO-RQLWDRGCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 460.49, ALogP 2.07, HBA 8, HBD 1, PSA 106.25, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)c1.Cl
InChIKey: VRDDWDZXAPGGLU-MFHXMFJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.6, ALogP 4.04, HBA 4, HBD 2, PSA 72.88, QED 0.52
Compound (SMILES): Br.Oc1cc2c(cc1Cl)CCNCC2c1ccccc1
InChIKey: XSWVQBLZJAURQF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 273.76, ALogP 3.32, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SLYFITKBNVBOIW-JAXOOIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.34, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): Cl.NCCCCCNC(=O)Cn1c(-c2ccc3ccccc3c2)nc2ccc(-c3ccccc3)cc2c1=O
InChIKey: OIVGLGIJZXEEFG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.61, ALogP 5.13, HBA 5, HBD 2, PSA 90.01, QED 0.28
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCCC1.Cl
InChIKey: AIMUWHRXBWHERH-GZJHNZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.56, ALogP 4.7, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIKey: GEKRYSPMPQSBDB-GZJHNZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 461.86, ALogP 6.06, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): Br.COc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: RZBWEABVSPBQMN-DSJAQNLYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C(=O)COc1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: YSBFTVWCIQTGEP-JAXOOIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 316.44, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: JJUYFMNYPDZOBN-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.47, ALogP 3.84, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1ccc(SCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: RMIUGOSLJCFVED-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.45, ALogP 4.75, HBA 2, HBD 1, PSA 26.02, QED 0.59