lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc2ncn(-c3ccccc3)c12
InChIKey: TUOGHCCYCCTPLE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): Clc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: AOWWUEORXDGINB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.21, ALogP 4.59, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COC(=O)CN1C2CCC1C(C(=O)OC)C(c1ccc(I)cc1)C2
InChIKey: LHGWXWFENXILDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.28, ALogP 2.57, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: LVTAQCOHWAZNAV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Clc1ccc(-n2cnc3ccccc32)cc1
InChIKey: GPZLBJNZLMPUML-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC(OC)OC
InChIKey: CNNOGXRSIJEFTP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.32, ALogP 3.02, HBA 5, HBD 0, PSA 48, QED 0.37
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNC1CCc2cc(O)ccc2C1
InChIKey: DDVALCPNJKCOGS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.58, ALogP 4.79, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CNC1CCc2cc(O)ccc2C1
InChIKey: ONWAMWHXBYSLRY-UXBLZVDNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.56, ALogP 4.87, HBA 3, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): Cc1cc(Cl)cc2c(COS(N)(=O)=O)cc(-c3ccc(Br)cc3)nc12
InChIKey: DRDAWQHWJPWHAN-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.73, ALogP 4.35, HBA 4, HBD 1, PSA 82.28, QED 0.65
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNC1CCc2ccc(O)cc2C1
InChIKey: LZCUEMVYFFOXIZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.58, ALogP 4.79, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): Nc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIKey: MEIUULSQALVLOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 371.26, ALogP 4.93, HBA 5, HBD 2, PSA 63.83, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCCCc1ccccc1
InChIKey: LOOQRWJXBHMFCJ-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 361.49, ALogP 2.19, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccccc2nc2cc(Cl)ccc12
InChIKey: YDSJOXQUGFFAKB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The competitive inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 369.94, ALogP 5.96, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNCCc1cccc(O)c1
InChIKey: NTMAZTWUYVHHDC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.54, ALogP 4.48, HBA 3, HBD 3, PSA 61.36, QED 0.41
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNCCc1ccccc1O
InChIKey: KLHZUWXDOJXNOX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.54, ALogP 4.48, HBA 3, HBD 3, PSA 61.36, QED 0.41
Compound (SMILES): CN(Cc1ccc(-c2ccccc2Cl)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: BLEHHFIALXJJHU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 602.14, ALogP 5.98, HBA 7, HBD 0, PSA 73.02, QED 0.15
Compound (SMILES): CCN(CC)C(=O)N1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: UUQSQBSNEVDIFN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.17, ALogP 4.54, HBA 8, HBD 2, PSA 100.96, QED 0.32
Compound (SMILES): CC(C)OS(N)(=O)=O
InChIKey: ULCGRQKYGXIIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 139.18, ALogP -0.39, HBA 3, HBD 1, PSA 69.39, QED 0.57
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCC4CCCCC4)CC3)ccc2s1
InChIKey: ZDOBKMBMXXOPAE-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 460.64, ALogP 2.66, HBA 7, HBD 2, PSA 77.93, QED 0.6
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(N3CCc4cc(O)ccc4C3)n2)CC1
InChIKey: SSHYTECLYJIPLP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.6, ALogP 2.94, HBA 8, HBD 2, PSA 80.65, QED 0.52
Compound (SMILES): CCOS(N)(=O)=O
InChIKey: BGGQCYYULFFRLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 125.15, ALogP -0.77, HBA 3, HBD 1, PSA 69.39, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1OC(CCN1CCc2ccccc2C1)c1ccccc1
InChIKey: DWWWVXHEZBGWOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1OC(CCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: POQLKHGYYNFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 445.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): Nc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: PNHURRRAFAMIEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.53, ALogP 5.93, HBA 4, HBD 1, PSA 55.56, QED 0.43
Compound (SMILES): CC[C@@H](C(N)=O)N1C[C@H](CN=[N+]=[N-])CC1=O
InChIKey: YEVVLMVRPFGRTB-BQBZGAKWSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 225.25, ALogP 0.41, HBA 3, HBD 1, PSA 112.16, QED 0.41
Compound (SMILES): CC(C)OC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: XYFHUOSUAQXPEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC1=NCCO1
InChIKey: TWZDPGYJNDQNMW-HZJYTTRNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.51, ALogP 6.23, HBA 2, HBD 0, PSA 21.59, QED 0.28
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
InChIKey: QAJCKAPTERIRDY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 295.43, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCC3CCCCO3)co2)cc1)c1cccnc1
InChIKey: FACJEJPQFUXMOA-JQAMDZJQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 533.63, ALogP 5.13, HBA 7, HBD 2, PSA 123.78, QED 0.27
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1
InChIKey: SAKWDHBZKHMQPN-AZDWBHJSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 507.59, ALogP 6.1, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(=N)NO)n1
InChIKey: CXJJSSUOTUBMDL-UUILKARUSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.22, ALogP -0.8, HBA 5, HBD 6, PSA 143.26, QED 0.22
Compound (SMILES): N=C(NO)N/N=C/c1cccc(C(=N)N)n1
InChIKey: XUZCDPSBYWIXSC-UUILKARUSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 221.22, ALogP -0.8, HBA 5, HBD 6, PSA 143.26, QED 0.22
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(=N)N)n1
InChIKey: SIUOZCCDCANIQD-YIXHJXPBSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 205.22, ALogP -0.82, HBA 4, HBD 5, PSA 137.02, QED 0.25
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: LHGGYEWCVWOGFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1
InChIKey: LBIOYXLVKZXBHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.84, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.48
Compound (SMILES): C[C@@H](CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1)c1ccccc1
InChIKey: SMVWSEWROWANMH-XESWQGMKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.45, ALogP 0.59, HBA 10, HBD 4, PSA 148.77, QED 0.43
Compound (SMILES): CNCCc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: BEPGJIBRVXQULF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 230.35, ALogP 3.23, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: AMKVXSZCKVJAGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 335.47, ALogP 2.07, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(O)c2)n1
InChIKey: GDVVTVMDKSDQLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: HWISMQLAUIIGRF-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.3, ALogP 1.29, HBA 5, HBD 2, PSA 94.03, QED 0.84
Compound (SMILES): O=C1CCNC(=O)c2[nH]ccc21
InChIKey: AAPGLCCSVSGLFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 164.16, ALogP 0.33, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)COC(C)=O
InChIKey: DWXJVUKDOLXSRK-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 389.58, ALogP 5.81, HBA 3, HBD 1, PSA 55.4, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccncc1
InChIKey: GKGQZMWDXTVJQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.84, ALogP 5.15, HBA 6, HBD 1, PSA 69.16, QED 0.47
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3cccc(I)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SCAGLYMBBLMFND-IYARVYRRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.45, ALogP 4.84, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIKey: XPSQPHWEGNHMSK-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): O=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
InChIKey: YDRMUTOHCRZGCL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Binding affinity towards Tachykinin receptor 3 in guinea pig cerebral cortex using [3H]senktide as radioligand; Value ranges from 5.8-14u M
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.8, HBA 2, HBD 1, PSA 36.1, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)OC1=CCN(Cc2ccccc2)CC1Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIKey: UMICGKRYLVIYSJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards CCK-B receptor in mouse cerebral cortex using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 7.8-9.3 uM
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 554.62, ALogP 7.18, HBA 8, HBD 0, PSA 79.23, QED 0.25
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CCN1C(c1ccc(C(C)(C)C)cc1)c1cccc(O)c1
InChIKey: AHXMJVFHPCQZOY-XYXHBKGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.62, ALogP 5.99, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): Cc1ccc(F)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MVPSRHHEAKHSAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.35, ALogP 2.56, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): O=C1CCNC(=O)c2[nH]c(Br)cc21
InChIKey: INYSELGLAAADNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 243.06, ALogP 1.09, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: RQBJCPKLQFRGBI-MNNMKWMVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 513.56, ALogP 3.39, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)=C(C)N1
InChIKey: GUAVMGVSYJRNOX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.66, ALogP 3.87, HBA 6, HBD 3, PSA 130.6, QED 0.26
Compound (SMILES): Cn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: LWFBPJVVEKHBIQ-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.27, ALogP 0.81, HBA 5, HBD 2, PSA 94.03, QED 0.83
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCC3CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGLRSCIZYHXTBC-SHTZXODSSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.52, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.72
Compound (SMILES): Cc1cc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c(Cl)c1
InChIKey: GKHFOISHQVVKRE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 342.83, ALogP 3.38, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): NC1=N/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1
InChIKey: ATBAETXFFCOZOY-QPJJXVBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): O=C1CCN(C(=O)OCc2ccccc2)CC1Cc1ccccc1
InChIKey: LQKIVCPLRBDVNT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 11-16 uM
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 323.39, ALogP 3.46, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1F
InChIKey: AQQUQMYXZNSCJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.35, ALogP 2.26, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: HGNGRWBMZSEYMD-TXEYEHERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.72, ALogP 7.21, HBA 3, HBD 1, PSA 26.71, QED 0.29
Compound (SMILES): Cc1c(CNc2ccc(OC(F)F)cc2)cnc2nc(N)nc(N)c12
InChIKey: CYVDMZGABIMCRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.34, ALogP 2.71, HBA 7, HBD 3, PSA 111.97, QED 0.65
Compound (SMILES): Cc1c(CNc2cc(F)ccc2F)cnc2nc(N)nc(N)c12
InChIKey: ZBFSOJBOWAMDLZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 316.31, ALogP 2.39, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CCc1c(CNc2cc(C)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: GOKMORWKJBBAEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.42, ALogP 2.68, HBA 7, HBD 3, PSA 111.97, QED 0.66
Compound (SMILES): CCCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMOKWPAQTJHXEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.67
Compound (SMILES): Nc1nc(C2CCNC(=O)c3[nH]c(Br)c(Br)c32)c[nH]1
InChIKey: MRMGABUTBNWSLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.05, ALogP 2.11, HBA 3, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): NC(=O)c1cc(Br)c(Br)[nH]1
InChIKey: VTWHNVAKXBNGFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 267.91, ALogP 1.64, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1
InChIKey: ORADRWKXLYIOGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.88, ALogP 5.82, HBA 6, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3F)c2cc1OC
InChIKey: WTKCXIAUFZSYSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.3, ALogP 3.67, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCC1C2C(=O)c3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: DPCMDSRBULNETE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 2 affinity against the receptor site model site 2(mu2)
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccc(F)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: VEPJUZFEGMDEFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 312.35, ALogP 2.56, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)OCCO)(c3ccccc3)CC2)=C(C)N1
InChIKey: OSZRVROELVKVLK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 605.69, ALogP 2.39, HBA 9, HBD 4, PSA 177.13, QED 0.12
Compound (SMILES): CNC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: MDMZIJWDRSBMIS-RBUSVLPKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of Escherichia coli Translocase (mraY)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.36, ALogP -4.16, HBA 11, HBD 6, PSA 175.5, QED 0.28
Compound (SMILES): CCCOc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: DRXDVBBFZVLKSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): CCOc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: IOOOPIQISFLCNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.41, ALogP 2.52, HBA 8, HBD 3, PSA 121.2, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(F)(F)F
InChIKey: LINXOYYKWBSSSE-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.51, ALogP 6.81, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CC
InChIKey: FSBHLSINBYYIIF-PZSIIWHGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](N)CC
InChIKey: HAQIRIMIVLFYIX-ZFWWWQNUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.41, ALogP 1.6, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC=O
InChIKey: UAAYCFMPECWIOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.79, ALogP 2.12, HBA 6, HBD 1, PSA 94.47, QED 0.63
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(CN(C)C)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZHIOWBPYEDMEAK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 588.75, ALogP 3.68, HBA 7, HBD 3, PSA 119.85, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(-c3ccccc3)s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZHGYBIMCRVCSW-LIOMHBHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for potential potency against PI-resistant HIV virus by A-44 mutant enzyme variant
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 695.93, ALogP 4.6, HBA 8, HBD 4, PSA 118.03, QED 0.17
Compound (SMILES): Cc1c(CNc2ccccc2OC(F)F)cnc2nc(N)nc(N)c12
InChIKey: BKBLAMYQCCHEHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.34, ALogP 2.71, HBA 7, HBD 3, PSA 111.97, QED 0.65
Compound (SMILES): CCc1c(CNc2cc(OC)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: KLEMQOPCEXRTJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 2.38, HBA 8, HBD 3, PSA 121.2, QED 0.62
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1C
InChIKey: LRRNXUOMUQEWTP-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Binding affinity of compound towards H+/K+ ATPase for activation was determined
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 304.39, ALogP 4.55, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1
InChIKey: JOXFOVKOHKFZNG-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCOC(=O)CN(C)C)Cc1ccccc1-4)C(=O)NC3
InChIKey: UHEBDUAFKQHUBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.65, ALogP 5.03, HBA 6, HBD 1, PSA 72.8, QED 0.22
Compound (SMILES): COc1cc(CCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: JLBRNZLHFGYLEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 2.3, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): Cc1c(CNc2cccc3ncccc23)cnc2nc(N)nc(N)c12
InChIKey: KMSATRJZEXNGDP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZCHDVGQXNBBRIN-NQOKDMIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.51, ALogP 1.79, HBA 6, HBD 5, PSA 127.72, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: XPYAPLHRDYSTFA-MTOXIIMISA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for its potency to inhibit alpha-Chymotrypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 762.69, ALogP 4.81, HBA 6, HBD 3, PSA 141.75, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: UMFSHTVFFBFIBV-ZUQTVKEASA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was tested for its potency to inhibit human Cathepsin G
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 958.95, ALogP 4.94, HBA 8, HBD 4, PSA 191.16, QED 0.15
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: FRCXQVKBFTWCHI-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 456.61, ALogP 2.95, HBA 6, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UUKFYSADJMUSTK-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 376.46, ALogP 2.49, HBA 5, HBD 2, PSA 65.82, QED 0.84
Compound (SMILES): Cc1c(CNc2ccc3c4c(cccc24)-c2ccccc2-3)cnc2nc(N)nc(N)c12
InChIKey: UYPDILOOFRURAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 404.48, ALogP 4.91, HBA 6, HBD 3, PSA 102.74, QED 0.39
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(Br)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ULFVJHBRVHYWSF-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 455.35, ALogP 3.25, HBA 5, HBD 2, PSA 65.82, QED 0.73
Compound (SMILES): N#Cc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: MIBQTQKMIXZSLG-IBURTVSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor was measured using [3H]DAMGO
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.47, ALogP 2.36, HBA 6, HBD 2, PSA 89.61, QED 0.8
Compound (SMILES): Cc1c(CNc2ccc3c(c2)Cc2ccccc2-3)cnc2nc(N)nc(N)c12
InChIKey: CJEKYVLLXPZBHW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.44, ALogP 3.68, HBA 6, HBD 3, PSA 102.74, QED 0.45
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: ADVQATPYEGKJGJ-SQNIBIBYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 485.61, ALogP 0.43, HBA 7, HBD 4, PSA 169.79, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1S[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: OSPSORLWNXSRNN-HXAAYVCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for opioid receptor type, human Opioid receptor mu 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 904.54, ALogP -0.7, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-MOGSYDSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for opioid receptor type, human Opioid receptor mu 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): Cc1c(CNc2ccc3ccccc3c2)cnc2nc(N)nc(N)c12
InChIKey: MYKMSYYXRRNPQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.4, ALogP 3.26, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): COCc1c(CNc2ccc(OC)c(OC)c2)cnc2nc(N)nc(N)c12
InChIKey: FBYMQKFBKBGAIV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 370.41, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.57
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)N(C)C)(c3ccccc3)CC2)=C(C)N1
InChIKey: LEPCEIHDKKWUSM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 588.71, ALogP 2.94, HBA 7, HBD 3, PSA 150.91, QED 0.22
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)=C(C)N1
InChIKey: LSGFCPKEHQTYII-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 542.64, ALogP 3.38, HBA 7, HBD 3, PSA 154.39, QED 0.25
Compound (SMILES): Cc1cc(NCc2cnc3nc(N)nc(N)c3c2C)ccc1Br
InChIKey: YIWKNSVDJMQTLC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 373.26, ALogP 3.18, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 316.4, ALogP 5.47, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2CO)cc1
InChIKey: ANLPBQYTVZSEEV-HSLSYKTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using rat brain membranes.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 444.62, ALogP 4.96, HBA 4, HBD 2, PSA 46.94, QED 0.56
Compound (SMILES): CCCCNC(=N)c1cccc(/C=N/N=C(N)N)c1
InChIKey: JYKCTGWFBYUZEK-GIJQJNRQSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.35, ALogP 1.01, HBA 3, HBD 4, PSA 112.64, QED 0.26
Compound (SMILES): N=C(N)N/N=C/c1nccc(C(=N)N)n1
InChIKey: GKRVPBRMENPBRU-QLKAYGNNSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 206.21, ALogP -1.42, HBA 5, HBD 5, PSA 149.91, QED 0.23
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: MLIFNJABMANKEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Vascular endothelial growth factor receptor 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2ccns2)cc1
InChIKey: XIJNLZJHRREJKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 233.34, ALogP 3.99, HBA 3, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2ccon2)cc1
InChIKey: CCLDRSRWGWGQAI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCc3ccccc3)co2)cc1)c1cccnc1
InChIKey: DOIVAJMCRLNJKI-KBKYJPHKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.58, ALogP 5.79, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): COC1CCC(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)CC1
InChIKey: UASKRIFPIWYGAQ-HIUVJMHLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 545.68, ALogP 6.53, HBA 6, HBD 2, PSA 114.55, QED 0.22
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: JTCXJAJLGOTNRH-XODNFHPESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 545.68, ALogP 6.67, HBA 6, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): COCCOc1cc2nccc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: RJJKXXSFIZEAMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.82, ALogP 4.8, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): CC(C)=Cc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: LBYJPBNSKPQLQT-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of cyclooxygenase-1 by inhibition of TXB2 generation with 1 uM arachidonic acid in human platelets
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.43, ALogP 3.6, HBA 3, HBD 1, PSA 77.23, QED 0.84
Compound (SMILES): CCCCOc1ccc(-c2ccno2)cc1
InChIKey: RTCYVSYLJFBKLB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72