lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1Nc2cc(/C=C/CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: ULFCJKOYMHZEGE-WEVVVXLNSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.61, ALogP 4.32, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): Clc1ccc2c(NCCCN3CCN(CCCNCc4cccc(Oc5ccccc5)c4)CC3)ccnc2c1
InChIKey: MWTPSHKQAAFMAV-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.14, ALogP 6.28, HBA 6, HBD 2, PSA 52.66, QED 0.19
Compound (SMILES): CCCCCC[Se]CC(C)=O
InChIKey: UWVDSLFGHZRFAG-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 221.2
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: UDP-glucose 4-epimerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14376
Assay: Inhibition of human GalE by HPAEC assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=N)N1CCN(C(=O)c2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)cc2)CC1
InChIKey: ARJALDMPMXLNSV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.63, ALogP 2.85, HBA 5, HBD 3, PSA 134.65, QED 0.35
Compound (SMILES): CC1=C(CCCC(=O)NCCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: KSAQOGHOAQCHGP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 625.77, ALogP 5.11, HBA 7, HBD 3, PSA 138.51, QED 0.21
Compound (SMILES): O=C(COc1ccc([C@H]2CCNC[C@@H]2OCc2ccc(Br)cc2)cc1)c1ccc2ccccc2c1
InChIKey: NUIOTLSXESKUAC-DGPALRBDSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibitory concentration against Rhizopus chinensis pepsin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.46, ALogP 6.53, HBA 4, HBD 1, PSA 47.56, QED 0.26
Compound (SMILES): Brc1ccc(CO[C@H]2CNCC[C@@H]2c2ccccc2)cc1
InChIKey: KPJJSCYZYKQOFN-MSOLQXFVSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibitory concentration against Rhizopus chinensis pepsin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.27, ALogP 4.11, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCCn1ncc(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZHBCRQGORJHDDO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 402.46, ALogP 3.82, HBA 6, HBD 2, PSA 109.58, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIKey: IXXYHUVMEBTGED-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.59, ALogP 3.65, HBA 5, HBD 0, PSA 40.95, QED 0.71
Compound (SMILES): CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIKey: JZYKCNDXKHXNNL-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.64, ALogP 4.76, HBA 4, HBD 0, PSA 31.72, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIKey: VKPKXWTZHUMWST-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 438.62, ALogP 4.04, HBA 5, HBD 0, PSA 40.95, QED 0.65
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2SCC1
InChIKey: PSDGROBAPRJBMD-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.42, ALogP 4.13, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: GWXNFOIUHHZIIQ-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): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)C)C(=O)c1nc2c(OC(=O)C(C)(C)C)cccc2o1
InChIKey: WOYYPGZEYALERU-YDZBWFOPSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 722.79, ALogP 3.78, HBA 11, HBD 3, PSA 203.67, QED 0.12
Compound (SMILES): Clc1ccc2c(NCCCN3CCN(CCCN(Cc4ccnc5ccccc45)Cc4ccnc5ccccc45)CC3)ccnc2c1
InChIKey: MNENSRQYBWNZDD-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 644.27, ALogP 7.5, HBA 7, HBD 1, PSA 60.42, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)c1ccc(OCC(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: SMEBPKATYSCAIX-RNCAPKPVSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 649.7, ALogP 2.18, HBA 9, HBD 4, PSA 197.24, QED 0.19
Compound (SMILES): CCCCN(CCCC)CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIKey: FVWVRVNTEAFOPI-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 474.14, ALogP 5.6, HBA 5, HBD 1, PSA 34.64, QED 0.34
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)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: FRRHAEYBCSZQBN-KOMWQOKNSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1282.56
Compound (SMILES): C=C/C=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: ZLFZRFFZFFSSEP-ZCGXPFLDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisiae Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.59, ALogP 7.87, HBA 1, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): C=CC(CCC=C(C)C)CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: UUGQMKYXGCLAAV-QPLQFNRHSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisiae Oxidosqualene-lanosterol cyclase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.76, ALogP 10.06, HBA 1, HBD 0, PSA 12.53, QED 0.12
Compound (SMILES): C=CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: KKPVZFWZUKNIDR-RVXWWGNGSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisiae Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 330.56, ALogP 7.31, HBA 1, HBD 0, PSA 12.53, QED 0.21
Compound (SMILES): CCCCOc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIKey: GDKYCVUEIWJHFP-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 452.64, ALogP 4.43, HBA 5, HBD 0, PSA 40.95, QED 0.53
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(NC(CC(=O)O)C(=O)O)c2)cc1
InChIKey: YHXDTJXBUYNKRJ-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 370.37, ALogP 1.56, HBA 5, HBD 6, PSA 165.6, QED 0.3
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
InChIKey: BRRXOZCVEUETJG-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 508.57, ALogP 3.62, HBA 7, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): Fc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: LTJYRADDZMINOQ-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): Clc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: TZHLJHGNWLZCFX-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): CC(C)c1sc(C(C)C)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: UQABCCLNZKWCJG-VBQXHBBFSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.55, ALogP 5.4, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): Cc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccccc1.[Na+]
InChIKey: VFGGQYPAQXZZOX-DHMAKVBVSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.5, ALogP 4.45, HBA 4, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): CC(C)=Cc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
InChIKey: YDIAYRSYHHFQAY-OSWQSNKQSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.56, ALogP 5.7, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCCC[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: QVUCEKRUPGDHHM-GJRLQPQYSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.56, ALogP 4.74, HBA 4, HBD 2, PSA 83.83, QED 0.4
Compound (SMILES): C=C/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CC=C(C)C
InChIKey: IQVZGUNZGFTGLM-GVNHVRHJSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisiae Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 424.71, ALogP 9.59, HBA 1, HBD 0, PSA 12.53, QED 0.11
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C(C)C
InChIKey: ATMHMBRPCUZUGJ-ZTLBWEBKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisiae Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.74, ALogP 9.98, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cccc(Oc2ccccc2)c1
InChIKey: NIQMZABATFQIMI-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 558.13, ALogP 5.92, HBA 6, HBD 2, PSA 69.73, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)c1ccc(Nc2ccccc2N)cc1Cl
InChIKey: AQXKGSIGOIIUJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.82, ALogP 4.91, HBA 4, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): CC(=O)N(C)/N=N/c1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: QERJKZGCVRVTNJ-GHVJWSGMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK)
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.38, ALogP 4.16, HBA 6, HBD 1, PSA 82.84, QED 0.57
Compound (SMILES): Clc1ccc2c(NCCCN3CCN(CCCN(CC4CC4)CC4CC4)CC3)ccnc2c1
InChIKey: NJVDETRDEAELLF-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.11, ALogP 4.82, HBA 5, HBD 1, PSA 34.64, QED 0.43
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FRRHAEYBCSZQBN-FCDSTRJXSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1282.56
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CAZXDBJBVRZERN-ZLOGYFEASA-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): CCN(Cc1n[nH]c(O)n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: VYFUZMHFBWISLK-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.43, ALogP 5.33, HBA 5, HBD 2, PSA 74.27, QED 0.4
Compound (SMILES): Cc1cc(COC[C@H](c2ccccc2)N(C)Cc2n[nH]c(O)n2)cc(C(C)(C)C)c1
InChIKey: VCYXADWZHUWUAD-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 408.55, ALogP 4.51, HBA 5, HBD 2, PSA 74.27, QED 0.57
Compound (SMILES): Cc1cc(Cl)cc(COC[C@H](c2ccccc2)N(C)Cc2n[nH]c(O)n2)c1
InChIKey: MENACXWZSRFIHK-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 386.88, ALogP 3.86, HBA 5, HBD 2, PSA 74.27, QED 0.61
Compound (SMILES): CN(Cc1n[nH]c(O)n1)[C@H](COCc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: AHNDXCBZSBFXRZ-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.3, ALogP 4.21, HBA 5, HBD 2, PSA 74.27, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)COc1ccc(OCC(=O)O)cc1)C(=O)c1nc2c(OC(=O)C(C)(C)C)cccc2o1
InChIKey: RMFCQAPICUNNOK-QFIPXVFZSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.54, ALogP 3.65, HBA 9, HBD 2, PSA 154.26, QED 0.21
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CCC3)cc1
InChIKey: QZWBJRINIZUQSO-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.42, ALogP 2.81, HBA 4, HBD 5, PSA 128.3, QED 0.41
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CNFYHVDKFWVFIX-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): c1ccc(-c2ccccc2OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: FLGYYSHYPROZJQ-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): CCOc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1
InChIKey: NNAVAMMYZQKISQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 270.33, ALogP 3.35, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: CEZFGNGNTWIPND-ZKZUTQDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: ROFHSRIPEQHGRY-HSQYWUDLSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.58, ALogP 2.15, HBA 7, HBD 3, PSA 158.91, QED 0.38
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1
InChIKey: ZMMPBZMELZHMIT-LBAUFKAWSA-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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCC(N)=O)cccc2o1
InChIKey: AFFUBARZZUKPQF-SFHVURJKSA-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 425.44, ALogP 2.83, HBA 7, HBD 2, PSA 133.75, QED 0.5
Compound (SMILES): C=C/C=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: ZLFZRFFZFFSSEP-MBBSHWBZSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisiae Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.59, ALogP 7.87, HBA 1, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): C=C/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C(C)C
InChIKey: ATMHMBRPCUZUGJ-WVFMSAHCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisiae Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.74, ALogP 9.98, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): CC(C)CCOc1cccc2oc(C(=O)[C@@H](NC(=O)[C@H]3CCCN3C(=O)COc3ccc(OCC(=O)O)cc3)C(C)C)nc12
InChIKey: WKFSHUSXHQISOG-LXFBAYGMSA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 609.68, ALogP 4.11, HBA 9, HBD 2, PSA 157.5, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)COc1ccc(OCC(=O)O)cc1)C(=O)c1nc2c(OC(=O)C(C)(C)C)cccc2o1
InChIKey: PVAOFNKIYLGCEQ-RLWLMLJZSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 623.66, ALogP 3.64, HBA 10, HBD 2, PSA 174.57, QED 0.17
Compound (SMILES): Clc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LURXNRSWKKLLDE-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): O=C(O)CC1Nc2cc(C(=O)NCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: FEURVUPSCVOVSS-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 478.59, ALogP 2.65, HBA 5, HBD 4, PSA 110.77, QED 0.44
Compound (SMILES): CCCn1nc(C(C)(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BQHRGPUDARSBJA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonism against Angiotensin II receptor, type 1 in rabbit aorta
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 444.54, ALogP 4.73, HBA 6, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): CCc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: VAIWZWZRCSJKTP-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 394.56, ALogP 3.42, HBA 4, HBD 0, PSA 31.72, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCC(=O)O)cccc2o1
InChIKey: KGEBLJCYDQEPEP-SFHVURJKSA-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 426.43, ALogP 3.42, HBA 7, HBD 2, PSA 127.96, QED 0.5
Compound (SMILES): COC(=O)COc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12
InChIKey: WLUWAWBQLYRGDX-IBGZPJMESA-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 440.45, ALogP 3.51, HBA 8, HBD 1, PSA 116.96, QED 0.4
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-ZCMIJKFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: CEZFGNGNTWIPND-ZCMIJKFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=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)NC1=O
InChIKey: SRWRECPRSPQRGZ-ZLOGYFEASA-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 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1230.26
Compound (SMILES): Oc1n[nH]c(CN[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)n1
InChIKey: STQPZMKBIAWKGK-MRXNPFEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.38, ALogP 4.6, HBA 5, HBD 3, PSA 83.06, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(COC[C@@H](NCc2nn[nH]n2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: XIKNVPWEBHTZJN-MRXNPFEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.37, ALogP 4.29, HBA 5, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): Cn1nnc(CN[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)n1
InChIKey: IGSOVECSOZYGEW-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.39, ALogP 4.3, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): Cn1nnnc1CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: BYXVSYHZQWOKSI-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.39, ALogP 4.3, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIKey: JZPBMEODQISYNB-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.56, ALogP 3.26, HBA 5, HBD 0, PSA 40.95, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: HVGWHFXADVNOLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): CCOC(=O)CS(=O)(=O)N(Cc1cccc(-c2cccc(C(=N)N)c2)c1)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: UJQWCBQYZMZVED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 591.73, ALogP 4.38, HBA 7, HBD 3, PSA 149.87, QED 0.17
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4s3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: WOTDACOLCVTNCC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.67, ALogP 3.45, HBA 7, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): CCOC(=O)CS(=O)(=O)N(Cc1cc2cc(C(=N)N)ccc2s1)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: FAISDMZUGCBUBT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.73, ALogP 3.93, HBA 8, HBD 3, PSA 149.87, QED 0.19
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)cc2o1
InChIKey: JUSOMMXOAWTGPZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 1 in COS-1 cells was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.55, ALogP 7.14, HBA 4, HBD 2, PSA 88.77, QED 0.18
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc(Cc2ccccc2)cc1)CC(=O)O
InChIKey: GNHFIABSJRZERZ-IWXKUNQBSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.65, ALogP 6.25, HBA 3, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): CC(=O)OCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BGAMOZWTRCVNIL-WCWDXBQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.28, ALogP 4.59, HBA 7, HBD 1, PSA 92.07, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2-c2ccccc2)CC1
InChIKey: WNRMEBFGFQNTLL-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.58, ALogP 3.93, HBA 5, HBD 0, PSA 40.95, QED 0.55
Compound (SMILES): C=CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: GRLFBRDQKPDQLW-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.46, ALogP 3.87, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)[nH]2)CC1
InChIKey: KRIRDNNIESRWGA-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 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.48, ALogP 2.47, HBA 4, HBD 1, PSA 51.81, QED 0.85
Compound (SMILES): COc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(OC)cc2)cc1
InChIKey: NUTZRFPWLBDYEB-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 602.22, ALogP 6.42, HBA 7, HBD 1, PSA 53.1, QED 0.16
Compound (SMILES): O=C(O)CC1Nc2cc(/C=C\CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: ULFCJKOYMHZEGE-UITAMQMPSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.61, ALogP 4.32, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): CCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: CERMMWURJWEJSR-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 438.62, ALogP 4.04, HBA 5, HBD 0, PSA 40.95, QED 0.62
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=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(O)cc2)NC1=O
InChIKey: UBXOOTKAVKDGCQ-ZLOGYFEASA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.36
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(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UBXOOTKAVKDGCQ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.36
Compound (SMILES): CCCN(Cc1n[nH]c(O)n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: PCUHKXFCORPXBB-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.46, ALogP 5.72, HBA 5, HBD 2, PSA 74.27, QED 0.35
Compound (SMILES): CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIKey: ITQRUODJAHLNPZ-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 422.62, ALogP 4.37, HBA 4, HBD 0, PSA 31.72, QED 0.69
Compound (SMILES): Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)ccc1CN1CCCCC1=O
InChIKey: MCPAGVLBVBGILQ-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 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 400.95, ALogP 3.51, HBA 4, HBD 0, PSA 31.72, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCCN(C)C)cccc2o1
InChIKey: QDPMTBSTILDSII-FQEVSTJZSA-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 439.51, ALogP 3.9, HBA 7, HBD 1, PSA 93.9, QED 0.48
Compound (SMILES): CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: OWUJELGBKFHEBZ-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.48, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JBOHFIYDAWNKLQ-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(N)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: UVSWJEYTOINXPF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1119.38
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)[nH]2)CC1
InChIKey: DYGXCHMXCOSULO-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 410.56, ALogP 3.64, HBA 4, HBD 1, PSA 51.81, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: JRAIIPBUVORQLR-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 396.54, ALogP 2.87, HBA 5, HBD 0, PSA 40.95, QED 0.75
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tachykinin receptor 3 binding affinity was determined by incubation with CHO cells expressing human NK3 receptors
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: HJPQWOMFLXBLKB-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.59, ALogP 3.98, HBA 4, HBD 0, PSA 31.72, QED 0.72
Compound (SMILES): Fc1cccc(OC(c2cccc(F)c2)C2CCNCC2)c1
InChIKey: STYXBCSSCAAJQI-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(=O)N1CC[N+](C)(C)CC1
InChIKey: MSBLMBWXUVQCDY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 157.24, ALogP -0.08, HBA 1, HBD 0, PSA 20.31, QED 0.45
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(I)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: CAZXDBJBVRZERN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1230.26
Compound (SMILES): CN(Cc1nnnn1C)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: SKQAXGRTJKBKTG-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.42, ALogP 4.64, HBA 6, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): CCCCCOc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12
InChIKey: HKSYBFVIZRELCO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 5.53, HBA 6, HBD 1, PSA 90.66, QED 0.31
Compound (SMILES): CCCCCCC#CC(=O)C(F)(F)F
InChIKey: LECHALRQDMTAQM-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 206.21, ALogP 3.09, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): CCCCCCCCC(=O)C(F)(F)F
InChIKey: OQHGRUHRHLFMBX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 210.24, ALogP 3.87, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCCCCCCCC(=O)C(F)F
InChIKey: KBTBQKNTXFVGSP-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 192.25, ALogP 3.57, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QCSMGOCTDJAWRQ-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 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CCC(=O)O)CSc1ccc2ccccc2c1
InChIKey: PLKZQOUEMBHADV-VQKOGROQSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.61, ALogP 6.2, HBA 3, HBD 2, PSA 66.4, QED 0.21
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@@H](CCC(=O)O)CSc1ccc2ccccc2c1
InChIKey: PLKZQOUEMBHADV-DORXLWPQSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.61, ALogP 6.2, HBA 3, HBD 2, PSA 66.4, QED 0.21
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: JUCUUAVAOJAIHU-QHCPKHFHSA-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): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2ccc3ccccc3c2)NC(=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)NC1=O
InChIKey: BCXQZFAVVLDMBN-FPTVWWPHSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.36
Compound (SMILES): CN(Cc1n[nH]c(O)n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: IEMQDTNVDLFVMI-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 474.41, ALogP 4.94, HBA 5, HBD 2, PSA 74.27, QED 0.45
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-CNTJLTAHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 466.57, ALogP 4.6, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): C[C@H](O)[C@@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IGERDTPRJZEXNC-HSIKGCMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): C[C@@H](O)[C@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IGERDTPRJZEXNC-NDAZTUPGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.49