lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: SFOKJRGOEMIKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.48, ALogP 3.11, HBA 4, HBD 4, PSA 102.08, QED 0.34
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: IFTLFEAARDEHJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: IDTGHVXTQYWTPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: YXACXWLALINXQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SLHOTSULTKLUPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.56, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: DXJGVJWQCJZBOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 467.57, ALogP 4.04, HBA 5, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1S(=O)(=O)c1ccc(F)cc1F)C(=O)CC2
InChIKey: HPAFNENNXFATCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.41, ALogP 2.3, HBA 5, HBD 1, PSA 97.38, QED 0.79
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCCN(CC(=O)O)C3=O)cc1
InChIKey: GFVDFBPGTNSOJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.41, ALogP 2.02, HBA 4, HBD 3, PSA 116.71, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC2CCc3c(cccc3OC)C2)CC1
InChIKey: KLUQJNMZPFJSGW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.56, ALogP 2.89, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HHESVMJOGBBVKM-BJSJXSMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 704.54, ALogP 8.62, HBA 5, HBD 1, PSA 63.16, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccccc12
InChIKey: ZZLQHXCRRMUGQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4no[n+]([O-])c4C#N)CC3)nc(N)c2cc1OC
InChIKey: ANVHOPIUGOZJMC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic strips
Measurement: Kd = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 426.39, ALogP -0.32, HBA 11, HBD 1, PSA 170.57, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4no[n+]([O-])c4C(N)=O)CC3)nc(N)c2cc1OC
InChIKey: UVRWMAUASFDRIT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic strips
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 444.41, ALogP -1.09, HBA 11, HBD 2, PSA 189.87, QED 0.45
Compound (SMILES): COc1cc2nc(N3CCN(S(=O)(=O)c4nonc4-c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: UHBXIFBUPRBBAX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic strips
Measurement: Kd = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 497.54, ALogP 1.79, HBA 11, HBD 1, PSA 149.8, QED 0.42
Compound (SMILES): CCS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: CJBZZVYTXKNPNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 4.01, HBA 4, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CCC(C)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: IMTGUGLNCFNYNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
InChIKey: SEMMQAJGPSCCIH-XOKHGSTOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 523.03, ALogP 1.57, HBA 6, HBD 5, PSA 153.7, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: CCYRVZGWDNSBAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1cscn1)C(=O)CC2
InChIKey: FXPXXBCYZQGTDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: XUSDUSKCHYLHLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 464.57, ALogP 2.41, HBA 5, HBD 6, PSA 143.21, QED 0.18
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: GFOYUJCBRJCYDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 504.64, ALogP 2.25, HBA 6, HBD 4, PSA 125.63, QED 0.25
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(CCOc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: AIESARVMTCGTRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 490.65, ALogP 2.73, HBA 6, HBD 4, PSA 108.56, QED 0.24
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: QHYYQYQYKVDGLV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.46, ALogP 1.5, HBA 5, HBD 2, PSA 72.97, QED 0.69
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1C
InChIKey: XZKSPTBEYGRIAW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.55, ALogP 5.09, HBA 6, HBD 1, PSA 79.82, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2[nH]cnc3nncc2-3)CC1
InChIKey: RXDGQPHFVNTZTC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.46, ALogP 3.45, HBA 6, HBD 2, PSA 99.27, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AMLJFTMENZUCBN-ALYHAIMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1604.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JAKOWJIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1640.97
Compound (SMILES): COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)=O)C1
InChIKey: YTFBNFMILWHYAP-UWJYYQICSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine Phosphodiesterase 2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.78, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Cn1ccc2ccc3c(c21)CCN3C(=O)Nc1cccnc1
InChIKey: ZUEXCNNTRZSCLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Oc1ccc(F)cc1F)C(=O)CC2
InChIKey: CXJONBHNIJFARE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.35, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cc1ccc(F)cc1F)C(=O)CC2
InChIKey: UBHILSKDYRUXLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 351.37, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: VYTFGBLFUQBGTK-JYFHCDHNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using [125I]BH-SP of the compound.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.54, ALogP 4.74, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)[C@H](OCc1ccc2c(cnc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIKey: VOXBFNGVFFRNIE-FXVJXKIMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 609.72, ALogP 2.6, HBA 9, HBD 4, PSA 160.88, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Nc1ccc(F)cc1F)C(=O)CC2
InChIKey: NYDRPXZHCPHNMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.36, ALogP 3.21, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2c[nH]cn2)cc1
InChIKey: RJDIAVCIEGETQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.42, ALogP 1, HBA 4, HBD 4, PSA 113.23, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(=O)CC2
InChIKey: NHNVMDXHFDMOPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.04, HBA 5, HBD 2, PSA 100.54, QED 0.83
Compound (SMILES): CCn1nnc2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIKey: FZLKPHLTQNXTDH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.56, ALogP 4.54, HBA 8, HBD 1, PSA 101.3, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1
InChIKey: VNFPJNRINGAMEJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.5, ALogP 6.4, HBA 4, HBD 1, PSA 57.7, QED 0.36
Compound (SMILES): Cn1cnc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc21
InChIKey: JNYHRUVUEFUAOK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.48, ALogP 3.51, HBA 7, HBD 1, PSA 88.41, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: VJQWZMWCEAGZMO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.46, ALogP 3.45, HBA 6, HBD 2, PSA 99.27, QED 0.53
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HPIJZAVGIHKGTA-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.59, ALogP 0.23, HBA 8, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HZELUBQHAZKZKC-SWLSCSKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.51, ALogP -0.94, HBA 8, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCOCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MTGNBEKVSCTMSE-OXJNMPFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.51, ALogP 1.45, HBA 7, HBD 2, PSA 108.41, QED 0.51
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(NC(=O)COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: DGISRQRHSYAYQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1D receptor in CHO-K1 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 540.62, ALogP 3.69, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: PPRHTQAPLDSYQI-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha (hPPARalpha)
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: QWPOEQKVJCDSNI-BHIFYINESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.6, ALogP 3.17, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2ccccc12)C(=O)NO)C(C)(C)C
InChIKey: HYZDDIKREGIJCH-BHIFYINESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 471.6, ALogP 3.17, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([S+](C)[O-])O1
InChIKey: ICWSNAVBDKFNIV-HLLAAGIQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.59, ALogP 3.58, HBA 5, HBD 1, PSA 78.82, QED 0.66
Compound (SMILES): CC(C)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FCIOTDXBRZKMDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): CCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: VNLLLZLKLXXVLS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.62, ALogP 5.2, HBA 8, HBD 1, PSA 98.28, QED 0.27
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: YHCWONKAWXFXDC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.6, ALogP 3, HBA 9, HBD 1, PSA 90.77, QED 0.21
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccn(-c3ccccc3)c1)CC2
InChIKey: DZHKYKKLIHHVIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.5, ALogP 3.41, HBA 4, HBD 1, PSA 40.51, QED 0.75
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QEPQZXDNYIQUHH-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: In vitro inhibitory activity of the compound against rat microsomal 2,3-Oxidosqualene lanosterol cyclase (OSC)
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 414.53, ALogP 1.83, HBA 5, HBD 0, PSA 73.82, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3[nH]ccc3cc21
InChIKey: AZMQHXVJUIAXHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.31, ALogP 3.16, HBA 2, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): CCn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: CBDICMXAVIEZAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.37, ALogP 3.65, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1Cl)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: VJMGVVVDHMHZDV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.67, ALogP 3.32, HBA 5, HBD 3, PSA 95.34, QED 0.6
Compound (SMILES): CCCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: HKQQBEWUPLWAAA-WMLDXEAASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.53, ALogP 0.02, HBA 8, HBD 2, PSA 145.79, QED 0.2
Compound (SMILES): Cc1nccc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1
InChIKey: UKYGMIASKCNKIZ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for its inhibition against rat OSC enzyme
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.44, ALogP 2.3, HBA 6, HBD 0, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: NIUYUCAJYPRIRB-ACJLOTCBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): SC1=NCCc2c(-c3ccccc3)[nH]c3cccc1c23
InChIKey: IZYJIEVFZGYABW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 278.38, ALogP 4.07, HBA 1, HBD 2, PSA 28.15, QED 0.63
Compound (SMILES): O=C1NCCc2c(-c3ccccc3O)[nH]c3cccc1c23
InChIKey: YZBWCLUYSPOXFH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 278.31, ALogP 2.83, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): Cc1coc2cc3c(cc12)CCN3C(=O)Nc1cccnc1
InChIKey: XUVXDEAIEBJEBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.33, ALogP 3.73, HBA 3, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3sccc3cc21
InChIKey: GHKQFJFLZKURFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.37, ALogP 3.89, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1cn(C)c2cc3c(cc12)N(C(=O)Nc1ccccc1)CC3
InChIKey: JPVYSOVUBYKWEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.38, ALogP 4.08, HBA 2, HBD 1, PSA 37.27, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cc([N+](=O)[O-])cc3nc(O)c(O)nc23)cc1
InChIKey: RDTOMAZNRYSTCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.38, ALogP 0.53, HBA 9, HBD 4, PSA 198.64, QED 0.34
Compound (SMILES): Nc1ccccc1C(=O)NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12
InChIKey: IISXRMGWZBSOJD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.31, ALogP 1.46, HBA 8, HBD 4, PSA 164.5, QED 0.31
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O
InChIKey: ZQCUSWUJEJFREJ-SICUDWHYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 589.78, ALogP 4.97, HBA 5, HBD 3, PSA 120.76, QED 0.18
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O
InChIKey: REJAGHRLIZEVSB-SUMWQHHRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.48, ALogP 0.4, HBA 8, HBD 2, PSA 149.45, QED 0.35
Compound (SMILES): S=C(NCCc1cccnc1)Nc1nccs1
InChIKey: NDYVNXPQIOOZOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.38, ALogP 2.07, HBA 4, HBD 2, PSA 49.84, QED 0.83
Compound (SMILES): S=C(NCCc1ccccn1)Nc1nccs1
InChIKey: XNZLMIJCCHZKKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.38, ALogP 2.07, HBA 4, HBD 2, PSA 49.84, QED 0.83
Compound (SMILES): CCCN1CCCC(c2cccc(C)c2C)C1
InChIKey: AORDKZRSVBDZJZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 like from bovine retina membranes measured using [3H]SCH-23390 radioligand
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(-c2ncc[nH]2)[nH]c2ccc(Cl)cc12
InChIKey: GWNVZICSCAVKDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 357.82, ALogP 4.04, HBA 3, HBD 2, PSA 78.61, QED 0.58
Compound (SMILES): Cc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]c1C
InChIKey: NRTULEQBQBOGFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 385.88, ALogP 4.66, HBA 3, HBD 2, PSA 78.61, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3c(ccn3Cc3ccccc3)cc21
InChIKey: TUCHOKBYAYGQNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.44, ALogP 4.68, HBA 3, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(CCC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JRJPXBUCHQFJHU-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 482.56, ALogP 1.18, HBA 7, HBD 2, PSA 136.56, QED 0.22
Compound (SMILES): COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: JRSHTLSUFIPCSG-BMIGLBTASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.34, ALogP 1.08, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZMQOMEQMJDTFNC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.31, ALogP 3.17, HBA 8, HBD 4, PSA 159.74, QED 0.35
Compound (SMILES): COc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: ZAIANDVQAMEDFL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CN1CCc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: MFDGTFLMDIUFFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.36, ALogP 2.67, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(-n2ccnc2)[nH]c2ccc(Cl)cc12
InChIKey: BKKRUYRLTPWBIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.82, ALogP 3.84, HBA 4, HBD 1, PSA 67.75, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(C2=N[C@H]3CCCC[C@@H]3N2)[nH]c2ccc(Cl)cc12
InChIKey: UAYFIOZDCOFZEF-ROUUACIJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.93, ALogP 4.32, HBA 4, HBD 2, PSA 74.32, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(C2=NCCCN2)[nH]c2ccc(Cl)cc12
InChIKey: BXBRMCDRYDQMCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.87, ALogP 3.39, HBA 4, HBD 2, PSA 74.32, QED 0.74
Compound (SMILES): COc1cc(C(=O)NCc2cc([N+](=O)[O-])cc3nc(O)c(O)nc23)cc(OC)c1OC
InChIKey: NUAVKAPDVFGXTQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.37, ALogP 1.91, HBA 10, HBD 3, PSA 166.17, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QGTWMCXPSZIGIN-XJKSGUPXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.53, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCc1ccccc1
InChIKey: VKKDPNMARMROOY-PAHDPSBJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): Fc1cc(F)cc(CCCn2ccnc2S)c1
InChIKey: QAQFEBGNCBNXBP-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Percent inhibition against bovine Dopamine beta hydroxylase at 10E-4 M concentration of the compound; Range is between (4.2-5.3).
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 254.3, ALogP 3.08, HBA 3, HBD 1, PSA 17.82, QED 0.83
Compound (SMILES): CCCN1CCCC(c2cc(C)ccc2C)C1
InChIKey: SSDVDUAQCIGPNR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: OQWMKRBWGAJEGE-PKOBYXMFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.55, ALogP 1.39, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CC(C(=O)NCc1cc(Br)cc2nc(O)c(O)nc12)c1ccccc1
InChIKey: NAUHGGACLDPEFJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.25, ALogP 3.22, HBA 5, HBD 3, PSA 95.34, QED 0.62
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2)C1=O
InChIKey: YIYXDKFJIKECAM-KBXCAEBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.5, ALogP 1.01, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JAKYATQFPKVBNE-XJKSGUPXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.51, ALogP 0.25, HBA 7, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.87, ALogP 5.23, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(SC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NACPMNMCCDZXLH-AJAMINHISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.57, ALogP 0.74, HBA 8, HBD 3, PSA 145.35, QED 0.2
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: VDEUXXAFBFOEGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.89, ALogP 4.61, HBA 3, HBD 1, PSA 28.4, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C2CCCNC2)c1
InChIKey: KCTMOZHTZAFYSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 189.3, ALogP 2.77, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCCN1CCCC(c2c(C)cccc2C)C1
InChIKey: HBTLGWNZDLWXQJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 like from bovine retina membranes measured using [3H]SCH-23390 radioligand
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Sc1nccn1CCCc1cc(Cl)cc(Cl)c1
InChIKey: QWIOJLPPGOJUKM-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Percent inhibition against bovine Dopamine beta hydroxylase at 10E-4 M concentration of the compound; Range is between (1.8-2.6).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 287.22, ALogP 4.11, HBA 3, HBD 1, PSA 17.82, QED 0.84
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: UJUNISWMIDZDSX-SWLSCSKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 456.48, ALogP -0.76, HBA 8, HBD 2, PSA 145.79, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-HXMFWDKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): N=C(N)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(SCc2ccccc2)s1
InChIKey: PDKZNOIFSOINJV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.03, ALogP 6.77, HBA 5, HBD 2, PSA 62.76, QED 0.2
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCc2ccccc2)CC1
InChIKey: KEELOVYNJHXCBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.34, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: PQTNBOHYXFCJGW-GQONXMRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.68, ALogP 5.62, HBA 6, HBD 3, PSA 105.09, QED 0.22
Compound (SMILES): O=C1NCCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3cccc1c23
InChIKey: JOHFOLVKACFYBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.31, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CCCN1CCCC(c2cc(C)cc(C)c2)C1
InChIKey: AMPXVBOIQBSQML-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 like from bovine retina membranes measured using [3H]SCH-23390 radioligand
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cccc(C2CCCNC2)c1C
InChIKey: TXQGNZXKUWJMKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 189.3, ALogP 2.77, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Cc1ccc(C2CCCNC2)cc1C
InChIKey: NDGKSXYKTXZIQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 189.3, ALogP 2.77, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCCN1CCCC(c2ccc(C)cc2C)C1
InChIKey: XMWBOCKXCDCQOT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 like from bovine retina membranes measured using [3H]SCH-23390 radioligand
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(NC(=O)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DOJFCZWBCZBTPF-BJSJXSMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 710.59, ALogP 8.88, HBA 5, HBD 1, PSA 63.16, QED 0.14
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCCc2ccccc2)CC1
InChIKey: WQKFVGQRIJOUHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.45, ALogP 2.91, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: ALTBSOACCKXMHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 352.48, ALogP 3.01, HBA 3, HBD 0, PSA 32.78, QED 0.77