lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)cc(Cl)c3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KDGZXHYYUFZJAA-VPUSJEBWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): Cc1cc(O)cc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: MKNABPHBCTZSIS-IZLXSDGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)S[C@@H](c1ccccc1O)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: KGLHEVXFWIJETJ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1ccc(C2CCN(C[C@H]3CNC[C@@H]3c3ccccc3)CC2)cc1
InChIKey: ZIJSVPUNZCZGCP-FGZHOGPDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 320.48, ALogP 3.87, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc(C2CCN(C[C@H]3CN(c4ccccc4)C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: WVTOOOITCXRASM-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.58, ALogP 5.79, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccc3)[C@@]2(C)O1
InChIKey: AAXYEBSQKCRPDZ-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.65, ALogP 2.93, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC3CCCCC3)[C@@]2(C)O1
InChIKey: DJOLPWJHZINFGR-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): O=c1cc(O)c2ccc(Cl)cc2[nH]c1=O
InChIKey: CPGVEVDFZYFBBP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the inhibition of [3H]5,7-dichlorokynurenic acid (DCKA) binding to NMDA receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 223.62, ALogP 1.25, HBA 3, HBD 2, PSA 70.16, QED 0.66
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: WGDOPZQMRJSAPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.6, ALogP 6.22, HBA 5, HBD 1, PSA 41.93, QED 0.49
Compound (SMILES): Nc1ccc2c(Nc3ccccc3)ncnc2c1
InChIKey: WYKOALHWZONWJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 236.28, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): CN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: FNUIZCKBCPUNIM-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 323.34, ALogP 2.72, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: ZNKKMHNVKWDTQP-URLMMPGGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.62, ALogP 5.35, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2nc(C)nc(O)c2c1
InChIKey: HGAWRGWSWYHPST-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition of human Thymidylate Synthase
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 490.52, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
InChIKey: TWIIVLKQFJBFPW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.27, ALogP 2.57, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2)C1
InChIKey: BJGOULYFYANDMK-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: SXCBTZZPBYWDRW-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 245.41, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)cc1
InChIKey: VXGKJYAPPREUNL-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C)c2)C1
InChIKey: MMNXTTQJJITNJJ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C#Cc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: PGAXGWGBGVJKJG-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 227.35, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(Br)c2)C1
InChIKey: YHPPFQXIQZIMOW-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 282.23, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(SC)c2)C1
InChIKey: DQQBAKJEWKQXPD-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 249.42, ALogP 4, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
InChIKey: HICLVBHTXPRGHR-OZBJMMHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 354.45, ALogP 1.82, HBA 4, HBD 3, PSA 86.79, QED 0.78
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(N)cc3)[C@@]2(C)O1
InChIKey: XGOPHIVBKUAMIV-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN3CCCCC3)[C@@]2(C)O1
InChIKey: SKSXASSXTOSPTG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 522.68, ALogP 2.17, HBA 8, HBD 4, PSA 128.56, QED 0.4
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIKey: LZVVYZMWHNBABR-BJKOFHAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.53, ALogP 5.01, HBA 6, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): COc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DVAHOHVVLYMDAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 477.63, ALogP 6.23, HBA 6, HBD 1, PSA 51.16, QED 0.44
Compound (SMILES): O=C(O)CC/C(=C/c1cccc(OCc2ccccc2)c1)c1ccccc1
InChIKey: XKYSKEZOGQZDAD-JWGURIENSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.44, ALogP 5.67, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2nc(N)nc(O)c2c1
InChIKey: ZFUGOWHVJNSHFU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition of human Thymidylate Synthase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 491.5, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.25
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN)[C@@]2(C)O1
InChIKey: FJXIZONPLCILLJ-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.56, ALogP 0.64, HBA 8, HBD 5, PSA 151.34, QED 0.39
Compound (SMILES): CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: JMGZFNUKIOOZSN-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 337.36, ALogP 3.11, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: UVOFCKSSQUNXIZ-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 558.76, ALogP 3.51, HBA 6, HBD 4, PSA 120, QED 0.14
Compound (SMILES): CC1CCCC(C)N1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIKey: DGUGAVBTCOIQFE-ICNJSSKSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.65, ALogP 6.71, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1
InChIKey: WKZQYOGJYMCSPM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 285.46, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccccc1
InChIKey: KWCZWDLXVJPKLI-RGVLZGJSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.42, ALogP 4.82, HBA 4, HBD 1, PSA 70.32, QED 0.5
Compound (SMILES): O=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1[N+](=O)[O-])c1c(F)cccc1Cl
InChIKey: DNLGCYZTLHCGGJ-OQLLNIDSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.84, ALogP 5.65, HBA 5, HBD 1, PSA 89.67, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nnc3ccccc32)CC1
InChIKey: BVYCVZRQTPDATA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.48, ALogP 3.04, HBA 6, HBD 0, PSA 46.42, QED 0.6
Compound (SMILES): O=C(C1CCCC1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: LZUVGLVLXJBEKD-RRPNLBNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.61, ALogP 5.3, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCOC)[C@@]2(C)O1
InChIKey: ABSVJDSEPWWKHF-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)CC1
InChIKey: NJSJNSRAGFPCKF-WUFINQPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): O=C(c1cccs1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: CVLFQNKIXDJJFJ-LOSJGSFVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.62, ALogP 5.48, HBA 3, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): O=C(c1ccoc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: KZKYZZKICCXPDX-IZZNHLLZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.55, ALogP 5.02, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccc2c(c1)OCO2
InChIKey: GDQDVXMTUXPLTQ-UFWORHAWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.43, ALogP 4.55, HBA 6, HBD 1, PSA 88.78, QED 0.48
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCOC)[C@H](O)[C@@]2(C)O1
InChIKey: DHXAJBAYFHOCQQ-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CN1CC[C@H](Oc2cccnc2)C1
InChIKey: IQCQHGQPQPBWLI-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Nicotinic acetylcholine receptor binding activity was determined by ability to displace [125I]alpha-BgT binding to rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.24, ALogP 1.16, HBA 3, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CC#N)c2)C1
InChIKey: RURTXDUFVIOALE-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 242.37, ALogP 3.34, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1Br)C(=O)O
InChIKey: IXMZMOGQGAEBPS-YBFXNURJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.33, ALogP 6.02, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)c(Cl)cc4c3)C2=O)c1
InChIKey: FFYPRGNZWNKJFT-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki ~ 75 nM (pChEMBL 7.125)
Descriptors: MW 491.4, ALogP 3.51, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCNS(=O)(=O)N1CCOCC1)NO
InChIKey: RMDYHDHTWWNFHG-NOZRDPDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 630.21, ALogP 1.91, HBA 7, HBD 5, PSA 166.17, QED 0.11
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCNC3CCCCCC3)cc2)c1
InChIKey: HAPHHDHJYACFIS-URLMMPGGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.65, ALogP 6.76, HBA 6, HBD 3, PSA 70.95, QED 0.25
Compound (SMILES): O=C(C1CCCCC1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: PJJLWEODISMAPG-WUFINQPMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.64, ALogP 5.69, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F
InChIKey: GHZCAYNGRYIDPW-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.46, ALogP 4.34, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)C(=O)O
InChIKey: QKNQOBXZFQCDNG-SRZZPIQSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.45, ALogP 5.13, HBA 4, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccccc1Cl
InChIKey: PEUPDWDWQPWHBZ-VXLYETTFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.87, ALogP 5.48, HBA 4, HBD 1, PSA 70.32, QED 0.44
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BGVVQFKZMVLQSY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.06, ALogP 6.48, HBA 7, HBD 1, PSA 98.58, QED 0.2
Compound (SMILES): O=C(c1ccco1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: NWAQOASMFJOTSL-LOSJGSFVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.55, ALogP 5.02, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibition of activated protein C (aPC)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: WNRHDBRHLDZKPI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to mouse brain homogenate at 1 nM in the absence of sodium
Measurement: ED50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.55, ALogP 5.46, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: DKEUDIJLBJIERV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to mouse brain homogenate at 1 nM in the absence of sodium
Measurement: ED50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.53, ALogP 5.07, HBA 3, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC(C)C)[C@@]2(C)O1
InChIKey: ZBKSQQJSQLPWBZ-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 467.6, ALogP 2.34, HBA 7, HBD 4, PSA 125.32, QED 0.47
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC)[C@@]2(C)O1
InChIKey: VTPXFLGJFIPVMM-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: CABPHYRAHPMSMC-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.57, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CCCN1CCCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: NSTMABOREYEUNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki > 453 nM (pChEMBL 6.343999862670898)
Descriptors: MW 377.43, ALogP 3.82, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCOCC3)cc2)c1
InChIKey: YHGHMFOYFUPMEB-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 465.57, ALogP 4.78, HBA 7, HBD 2, PSA 71.39, QED 0.54
Compound (SMILES): N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1/C=C(/C(=O)O)c1ccccc1
InChIKey: XLSHQHHQPZNFIN-CIAFOILYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.4, ALogP 4.49, HBA 5, HBD 1, PSA 88.78, QED 0.49
Compound (SMILES): O=c1cc(O)c2ccccc2[nH]c1=O
InChIKey: LRWDJVXXZACNEV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the inhibition of [3H]5,7-dichlorokynurenic acid (DCKA) binding to NMDA receptor
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 189.17, ALogP 0.59, HBA 3, HBD 2, PSA 70.16, QED 0.6
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZMIPXYJMLBJAOL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: CHQDHAHHPHGSMK-BHDXBOSCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 588.75, ALogP 6.01, HBA 6, HBD 0, PSA 96.23, QED 0.19
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)c3cccc4ccccc34)C[C@@H]2c2ccccc2)CC1
InChIKey: FCFLGZCFJAOPAM-SVXHESJVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 632.76, ALogP 6.89, HBA 6, HBD 0, PSA 96.23, QED 0.11
Compound (SMILES): C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ASNNGSVNOWENFH-CISYCMJJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition of human Thymidylate Synthase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 477.52, ALogP 2.76, HBA 6, HBD 4, PSA 136.04, QED 0.38
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KBWXCDNLLSZCIW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.06, ALogP 6.48, HBA 7, HBD 1, PSA 98.58, QED 0.2
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C1c2ccccc2-c2ccccc21
InChIKey: PVFCGXGQBWTWHW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 362.52, ALogP 4.57, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OQFCGMYXNSPJFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme.
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 541.06, ALogP 6.48, HBA 7, HBD 1, PSA 98.58, QED 0.2
Compound (SMILES): CC1CCCC(C)N1CCCN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: JSCQBRSCYBBBBD-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.55, ALogP 4.38, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCCN1CCOCC1
InChIKey: IUFBFTRJHCIXLV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 340.49, ALogP 4.4, HBA 4, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): O=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1Br)c1ccccc1
InChIKey: WWBVKXXTYSSPKP-WOJGMQOQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.31, ALogP 5.71, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2C(=O)O
InChIKey: WBQWEXIOQUVCHG-RYSNWHEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 279.77, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-GHOZHQTGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCCCc1nn(-c2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XVYBSTMVIVLXAO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 478.56, ALogP 5.35, HBA 6, HBD 2, PSA 109.58, QED 0.3
Compound (SMILES): CN1CC[C@H]1COc1cncnc1
InChIKey: WDBVHKDVTRQPLN-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Nicotinic acetylcholine receptor binding activity was determined by ability to displace [125I]alpha-BgT binding to rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.22, ALogP 0.56, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: SUPYJIZPADRWLK-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 564.72, ALogP 2.74, HBA 9, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HULDEVHMBDGXDX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513, ALogP 6, HBA 6, HBD 2, PSA 109.58, QED 0.25
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: JAASGPZONVCBJU-QCENPCRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 574.72, ALogP 5.62, HBA 6, HBD 0, PSA 96.23, QED 0.21
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: IQMKIUFAVWKRQY-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SWZKCXZALWKGGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513, ALogP 6, HBA 6, HBD 2, PSA 109.58, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: APUHMFHZEQXENQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 513, ALogP 6, HBA 6, HBD 2, PSA 109.58, QED 0.25
Compound (SMILES): c1ccc(CCCN2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1
InChIKey: SAGVACGYDFCJIK-IOWSJCHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.66, ALogP 6.21, HBA 2, HBD 0, PSA 6.48, QED 0.41
Compound (SMILES): O=C(c1ccccc1F)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: JUEQHBNCBLUIKN-AHKZPQOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 442.58, ALogP 5.56, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): CCCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LHMXLPGCMOBAMC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(Oc2cc3ccccc3[nH]2)cc1
InChIKey: ZVNRWOLYWGGLNB-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.78, ALogP 9.13, HBA 4, HBD 4, PSA 120.88, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(Oc2cc3ccccc3[nH]2)cc1
InChIKey: ZVNRWOLYWGGLNB-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 626.78, ALogP 9.13, HBA 4, HBD 4, PSA 120.88, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: HADCYVFNVGINJC-RPBOFIJWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.62, ALogP 3.55, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): c1ccc([C@H]2C[C@@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-MNOVXSKESA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): c1ccc([C@@H]2C[C@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-WDEREUQCSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CCCCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: ZTJJECSMGGPEFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to mouse brain homogenate at 1 nM in the absence of sodium
Measurement: ED50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.58, ALogP 5.85, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: IAGBXLVADMVFOS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 554.12, ALogP 6.84, HBA 4, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): Oc1ccc([C@H]2Sc3c(ccc(O)c3F)O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YDQNHZBACNWIHI-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): c1ncc(OC[C@@H]2CCN2)cn1
InChIKey: XOYWIKDUNYLVAF-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Nicotinic acetylcholine receptor binding activity was determined by ability to displace [125I]alpha-BgT binding to rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.2, ALogP 0.22, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: NAULYXADLNIEES-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(c1ccccc1Br)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: ABBUEGRTOFDVBQ-AHKZPQOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.48, ALogP 6.18, HBA 2, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): O=c1cc(O)c2c([nH]c1=O)CC(Cl)C(Cl)C2
InChIKey: BEONBUAHQGKBBZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the inhibition of [3H]5,7-dichlorokynurenic acid (DCKA) binding to NMDA receptor
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 262.09, ALogP 0.75, HBA 3, HBD 2, PSA 70.16, QED 0.54
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLBHFBIPYGOZPT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(I)c2)[nH]c1=O
InChIKey: HIZXOBHUPWSQDK-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.26, ALogP 2.62, HBA 5, HBD 2, PSA 76.12, QED 0.52
Compound (SMILES): COCCCCn1c(=O)cc(Nc2ccc(C)c(Cl)c2)[nH]c1=O
InChIKey: WXSHHEHYCGGLEZ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.81, ALogP 2.67, HBA 5, HBD 2, PSA 76.12, QED 0.76
Compound (SMILES): CN(C)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: HJIPTYIITWBCLK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 337.42, ALogP 2.43, HBA 3, HBD 1, PSA 52.65, QED 0.82