lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YOZBAOXLTILTGR-PXIRGPTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 with [3H]CTOP
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 802.93, ALogP -1.94, HBA 12, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(-c5ccccc5)cc4)CC3)ccc2s1
InChIKey: SYEUUCQERNUTBQ-RUZDIDTESA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): C=CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: HNVSYWQLOXQNOA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 522.1, ALogP 4.26, HBA 8, HBD 2, PSA 80.65, QED 0.34
Compound (SMILES): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XWKDJWUGOIMATK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NC3CCc4cc(O)ccc4C3)n2)CC1
InChIKey: KBOJOJGGAJJXER-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 473.63, ALogP 3.34, HBA 8, HBD 3, PSA 89.44, QED 0.43
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OCC1
InChIKey: VVFSNVDQMPEADJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on 5-hydroxyeicosapentaenoic acid (5-HETE) production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.34, ALogP 3.55, HBA 4, HBD 2, PSA 85.02, QED 0.66
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OCC1
InChIKey: OOEMHHFSIGXIRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on 5-hydroxyeicosapentaenoic acid (5-HETE) production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.37, ALogP 3.81, HBA 4, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: XYHKCYDTSYOWPV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.58, ALogP 2.85, HBA 8, HBD 3, PSA 89.44, QED 0.42
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: MFXDNMBOOLLKDW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QPVIISQNMLAMGQ-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): N#Cc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: UPOLKOFRKCTCHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: FDHPZDXAAGIHFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
InChIKey: YZXYDKIBYWKPNU-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.62, ALogP 3.22, HBA 7, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)CN(C)C4)cc(O)c2cc1-c1cnco1
InChIKey: QPSUHCLGMNBTSM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.41, ALogP 4.22, HBA 6, HBD 1, PSA 71.62, QED 0.58
Compound (SMILES): NC(=O)N(O)CC1=Cc2ccc(Oc3ccccc3)cc2OCC1
InChIKey: LWAAKDAFNRYRTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on 5-hydroxyeicosapentaenoic acid (5-HETE) production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ccc2s1
InChIKey: FXBLMSKMRFBSIL-HSZRJFAPSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 532.67, ALogP 4.39, HBA 8, HBD 2, PSA 87.16, QED 0.31
Compound (SMILES): Fc1ccc(OC(c2cccc(F)c2)C2CCNCC2)cc1
InChIKey: WOJRFFAVNBDVOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C(Oc2cccc(F)c2)C2CCNCC2)cc1
InChIKey: YOVHXDLAHXZQHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C(C(=O)O)C1)N(C)C
InChIKey: BRXVFOPLSZGHJP-LBAQZLPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound towards the Opioid receptor delta 1 in rat synaptosomal membrane was determined using [3H]DPDPE as radioligand
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 396.49, ALogP 2.69, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5cccnc45)CC3)ccc2s1
InChIKey: VGAYGVMURZZZPI-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 491.62, ALogP 3.15, HBA 8, HBD 2, PSA 90.82, QED 0.39
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)NCc3ccc(-c4ccc(F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: QTSZWIOQELLRCT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 627.72, ALogP 5.97, HBA 8, HBD 1, PSA 99, QED 0.13
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)NCc3ccc(-c4ccccc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: KILCPPQTIKAOIC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 609.73, ALogP 5.83, HBA 8, HBD 1, PSA 99, QED 0.13
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(C)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: BGQWSVPFKWRZKM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 663.7, ALogP 6.41, HBA 8, HBD 0, PSA 90.21, QED 0.09
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)NCc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: MSZVSFYRKHNHLP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 616.12, ALogP 5.7, HBA 8, HBD 1, PSA 99, QED 0.15
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)CCc3ccccc3)CC2)n1
InChIKey: WMFVIXHKRIUIEU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 614.19, ALogP 5.24, HBA 8, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)COc3ccccc3)CC2)n1
InChIKey: ZWHDTRVXPRMULY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 616.17, ALogP 4.68, HBA 9, HBD 2, PSA 106.95, QED 0.22
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)CCC4N(C)C)cc(O)c2cc1-c1cnco1
InChIKey: FUFKWNOESYQTTD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.47, ALogP 4.82, HBA 6, HBD 1, PSA 71.62, QED 0.53
Compound (SMILES): CNC1CCc2ccc(-c3cc(O)c4cc(-c5cnco5)c(OC)cc4n3)cc21
InChIKey: RDIPHNSKCWONAH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 4.48, HBA 6, HBD 2, PSA 80.41, QED 0.54
Compound (SMILES): CN1CCC(C(Oc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: BQIQAOQZVFSJSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Fc1ccccc1OC(CCN1CCc2ccccc2C1)c1ccccc1
InChIKey: QKURRGIUBRBIHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Oc1ccc(CCNc2nc(SCCOc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: UVRJYNLKTXMIHE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 487.03, ALogP 3.47, HBA 9, HBD 3, PSA 95.43, QED 0.29
Compound (SMILES): Oc1cccc(C23CCCC[C@H]2CN(CC2CC2)CC3)c1
InChIKey: KFIQKMINEHFZSM-KKFHFHRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 285.43, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: NIONBRFEZRAYNX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 496.06, ALogP 3.71, HBA 8, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): Fc1ccc(C(Oc2ccccc2)C2CCCNC2)cc1
InChIKey: WATYOFIGBUAAFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccc(Cl)cc1)c1ccccc1)CC2
InChIKey: SIFLOGBFKDRMCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.91, ALogP 5.32, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(OC(c3ccccc3)C3CCNCC3)cc2)cc1
InChIKey: VELBKSJBDNPDMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 5.47, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cc1
InChIKey: RDNXTKSERSGCGK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 616.17, ALogP 4.93, HBA 9, HBD 2, PSA 106.95, QED 0.23
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1
InChIKey: LCCPHXWRAPZDSN-OAQYLSRUSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 468.62, ALogP 2.32, HBA 7, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: HDYBQLAEZFTWNQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.03, ALogP 3.36, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: QVRGISGYDHBQEX-BTJKTKAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QPVIISQNMLAMGQ-ZKZUTQDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-NRFANRHFSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2)N(C)C
InChIKey: OVDWIKNLVIYBHX-LXPUVCQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound towards the Opioid receptor delta 1 in rat synaptosomal membrane was determined using [3H]DPDPE as radioligand
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 501.72, ALogP 4.95, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): Ic1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: SYSNRBOWLLUVAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.27, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CCO)CC2)n1
InChIKey: FFIKIRZWTPILOL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.09, ALogP 3.07, HBA 9, HBD 3, PSA 100.88, QED 0.33
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5ccccc45)CC3)ccc2s1
InChIKey: GKUNXANETPTIDW-OAQYLSRUSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.63, ALogP 3.75, HBA 7, HBD 2, PSA 77.93, QED 0.39
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5ncccc45)CC3)ccc2s1
InChIKey: OKWLSLYKGGMTAW-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 491.62, ALogP 3.15, HBA 8, HBD 2, PSA 90.82, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2
InChIKey: UPRTXEGVQXBCFK-JXQGPUBUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound towards the Opioid receptor delta 1 in rat synaptosomal membrane was determined using [3H]DPDPE as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 473.66, ALogP 4.35, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): Cc1cc(-c2csc(N=C(N)N)n2)c[nH]1
InChIKey: ZQDQRJJOHRLAJB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Tested against canine renal Na+/K+ ATPase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.29, ALogP 1.35, HBA 3, HBD 3, PSA 93.08, QED 0.53
Compound (SMILES): Cn1cc(Cc2cn(CCCC(=O)NCc3ccc(-c4ccc(F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: WOELGRGBEMCWKO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 599.71, ALogP 5.9, HBA 7, HBD 1, PSA 81.81, QED 0.14
Compound (SMILES): Cn1cc(Cc2cn(CCCC(=O)NCc3ccc(-c4ccccc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: DTACIDVDQARVID-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.72, ALogP 5.76, HBA 7, HBD 1, PSA 81.81, QED 0.15
Compound (SMILES): O=C(O)CC1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: QEAOZWGCEHCEMH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.62, ALogP 4.24, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CC(=O)O)C(=O)CN3)cc1
InChIKey: LYYSFSSSKMSPLY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.39, ALogP 1.06, HBA 5, HBD 5, PSA 148.61, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O
InChIKey: YMWJDWJXIXITMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity for murine PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 581.9, ALogP 7.74, HBA 3, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): C[C@](O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: QCTFIPZZEVHLAX-NQTKYQIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.57, ALogP 4.6, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC(C)CCOc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12
InChIKey: JKGRQELQDGWVBP-NRFANRHFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 438.52, ALogP 5.39, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc5c(c4)CCC5)CC3)ccc2s1
InChIKey: VQGKHFHAOAQAAA-JOCHJYFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.63, ALogP 3.09, HBA 7, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
InChIKey: VRAXEUOPAYYORT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was tested for in vitro Prostaglandin G/H synthase 1 (COX-1) idetermined in human whole blood by human whole blood assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 366.44, ALogP 4.08, HBA 4, HBD 0, PSA 52.6, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LBZSZXCWZMZMBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5nsnc45)CC3)ccc2s1
InChIKey: ZWYLYANBJYIQIH-MRXNPFEDSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 498.63, ALogP 2.61, HBA 10, HBD 2, PSA 103.71, QED 0.38
Compound (SMILES): CCCCC(Oc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12)c1ccccc1
InChIKey: XQMWFIBXFMITFU-WKDCXCOVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 7.27, HBA 6, HBD 1, PSA 90.66, QED 0.2
Compound (SMILES): CC(O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: QCTFIPZZEVHLAX-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.57, ALogP 4.6, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NC4Cc5ccccc5C4)CC3)ccc2s1
InChIKey: CXEPFTFIQJKNIY-JOCHJYFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.63, ALogP 2.25, HBA 7, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)NCc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: HMXGSDCSSJMFAU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 644.17, ALogP 6.48, HBA 8, HBD 1, PSA 99, QED 0.12
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCN(C(C)=O)CC2)cc1
InChIKey: FOLPBZAUAVVGMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.43, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIKey: KRXHUKOIHOKPGS-OAQYLSRUSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.62, ALogP 6.47, HBA 2, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccnc2ccccc12
InChIKey: GEGPJSDDNDJWQA-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.08, ALogP 4.68, HBA 6, HBD 2, PSA 73.39, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1CCC(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: BJINXWVISZSZTH-MJSOWUPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 641.77, ALogP 2.32, HBA 6, HBD 5, PSA 156.94, QED 0.28
Compound (SMILES): CC1CNCC(O)C1O
InChIKey: WPRCMXASRHJGNG-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was evaluated for inhibition of alpha-fucosidase from bovine kidney(sigma F 5884).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 131.17, ALogP -1.05, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): COc1ccc(OC(CC2CCNCC2)c2ccccc2)cc1
InChIKey: LGUCBGNHWADMDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 4.21, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: VOJNYWBBPTWSTR-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.06, ALogP 4.14, HBA 6, HBD 2, PSA 69.73, QED 0.39
Compound (SMILES): CCCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIKey: YECPQDIJDOJYFH-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.03, ALogP 4.09, HBA 5, HBD 2, PSA 43.43, QED 0.51
Compound (SMILES): Fc1cccc(C(Oc2ccccc2F)C2CCNCC2)c1
InChIKey: CGFGPOSORWVEJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CCNCC2)cc1
InChIKey: PMJNNWMDEKOUDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Brc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MCGNJPDUTMUJIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)c1sc(C2CCCC2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: GHINSMORNZHJRY-ANNPTLPBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.58, ALogP 5.94, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COCCOCc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
InChIKey: NDECWSWHMOSAJO-SEJJVXMHSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 466.57, ALogP 4.44, HBA 6, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): CC(C)c1sc(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ZKDNVMKKUJUJGG-VLBDUPRESA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.49, ALogP 3.77, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): CCCCCCCCc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
InChIKey: VXJOSDYOMUAOPP-WBJXNOLLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.68, ALogP 7.18, HBA 4, HBD 3, PSA 77.76, QED 0.23
Compound (SMILES): CCCCCCCCc1c(-c2ccccc2)sc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ZFDRCKILICZXMN-GAEXFDQISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.69, ALogP 7.04, HBA 4, HBD 3, PSA 77.76, QED 0.24
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CNFYHVDKFWVFIX-ZKZUTQDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): Fc1ccc(OC(CC2CCNCC2)c2ccccc2)cc1
InChIKey: UYEIFSRCFKHRRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.34, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CC(C)=Cc1c(-c2ccccc2)sc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: XZIRPVVDPMJMTB-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.57, ALogP 5.56, HBA 4, HBD 3, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(C2CCCCC2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: QJULSGJSKKBLLH-PHPBIHJASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.62, ALogP 6.19, HBA 4, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ABXAKEHJBSBLAI-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 504.57, ALogP 6.82, HBA 4, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BCXQZFAVVLDMBN-XJUMNFRESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1120.36
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: JUCUUAVAOJAIHU-HSZRJFAPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CCCCCC[Se](=O)(=O)CC(=O)C(F)(F)F
InChIKey: QWLJZMGMBXLORJ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 307.17
Compound (SMILES): CCCCCC[Se](=O)CC(=O)C(F)(F)F
InChIKey: QTOSDEKHSYHUAT-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 291.17
Compound (SMILES): COc1cc2c(cc1OC)C(c1cnc(N)nc1N)CC2
InChIKey: IALMCSJIMLUGHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase at 10e8 M
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.33, ALogP 1.74, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): CCCCCC[Se]CC(=O)C(F)(F)F
InChIKey: BMOVRSNYGHMRBE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 275.17
Compound (SMILES): CCCN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1
InChIKey: JWNSMXSJISKBRB-ATNAJCNCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 273.42, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1
InChIKey: YQPOELIMUODHMD-MYJWUSKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QPVIISQNMLAMGQ-ZCMIJKFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): N#Cc1ccc(OC(CC2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: VWROIWGESBEGLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.4, ALogP 4.21, HBA 3, HBD 1, PSA 45.05, QED 0.9
Compound (SMILES): Fc1ccc(OC(CC2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: LGLKNMBBSVRICE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.38, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: AKNLWQANUWDRHX-MXSCXNJPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of the human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate Suc-Ala-Pro-Ala-MCA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 622.68, ALogP 2.83, HBA 9, HBD 3, PSA 177.37, QED 0.23
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(-c2cccc(F)c2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: QNGUSGZZIWHOFR-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 454.56, ALogP 5.94, HBA 4, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): CCCCCCSCC(=O)C(F)(F)F
InChIKey: JKYLDTTWQQEIHX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 228.28, ALogP 3.43, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1C(=O)n1ccc2ccccc21
InChIKey: WBBLMNPJRJIUGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 265.27, ALogP 3.03, HBA 3, HBD 1, PSA 59.3, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)n1ccc2ccccc21
InChIKey: OCZKIRGOZAKDNV-AATRIKPKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 215.21, ALogP 1.92, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CC(=O)O)C(=O)NC3)cc1
InChIKey: HSGYGXBPVSBHTG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 381.39, ALogP 1.33, HBA 4, HBD 5, PSA 148.61, QED 0.39
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SRWRECPRSPQRGZ-SLMGJGRXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1230.26
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccccc4)CC3)ccc2s1
InChIKey: WUQDJFFOJOMEIG-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 2.6, HBA 7, HBD 2, PSA 77.93, QED 0.56
Compound (SMILES): O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: AVZBCUMBTIDDAI-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 511.03, ALogP 4.04, HBA 7, HBD 2, PSA 103.64, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: UEWVQOCQZFYTBW-HXUWFJFHSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 369.59, ALogP 6.08, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CCCCCC/C=C/C(=O)C(F)(F)F
InChIKey: GBZCFQFQXMJNSG-BQYQJAHWSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 208.22, ALogP 3.64, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CCCCCCSCC(C)=O
InChIKey: WWKQGAPNBQJSNA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 174.31, ALogP 2.89, HBA 2, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): COc1ccc(-c2sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc1.[Na+]
InChIKey: JUMQGBRNGIPQEB-YFZPTJPMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.59, ALogP 5.95, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): C[C@H](O)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CBJIXHCUKSYHAE-UTOQZODRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.49, ALogP 2.79, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): Fc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LMQZPTBDMFOAIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIKey: SJPZXDLVLGJNJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 452.64, ALogP 4.43, HBA 5, HBD 0, PSA 40.95, QED 0.62