lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(OCc2nc3ccccc3[nH]2)c1
InChIKey: OSBPJCWTJGMYHN-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 252.32, ALogP 3.76, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): c1ccc(OCCc2nc3ccccc3[nH]2)cc1
InChIKey: VTHPJRVHNSHKNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.29, ALogP 3.18, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCc1nc2ccccc2[nH]1
InChIKey: OZRZZNNKEBHRGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.49, ALogP 6.42, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): CC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: SEHLSBMUTCCSCL-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 559.94, ALogP 4.48, HBA 4, HBD 0, PSA 56.75, QED 0.56
Compound (SMILES): COc1cc2c(Nc3ccc4c(c3)OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: SPMSHMQIEHPLRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.48, ALogP 3.21, HBA 9, HBD 1, PSA 87.2, QED 0.53
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): CCCCCCCc1nc2cc(C)ccc2[nH]1
InChIKey: SKQXYXHRRHGZHU-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 230.35, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: ITCRYYSSWFKZJM-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): Brc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: KPGHQWQRRIVWLW-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 303.16, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): C/C(=N\OC[C@H](O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-ZECSTPGPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2N)cc1OC
InChIKey: ZOQHJQODUHVVEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.54, ALogP 2.21, HBA 7, HBD 2, PSA 103.12, QED 0.53
Compound (SMILES): C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-HPMAGDRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2nccnc2n(C)c1=O
InChIKey: TVTAPQLHTMRRPT-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.3, ALogP -0.17, HBA 8, HBD 0, PSA 96.08, QED 0.71
Compound (SMILES): COC(=O)/C=C\Cn1c(=O)c2nccnc2n(C)c1=O
InChIKey: AHVNXOXXHVOJMF-ARJAWSKDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.25, ALogP -0.78, HBA 8, HBD 0, PSA 96.08, QED 0.54
Compound (SMILES): NCC1C2CCC(C2)C1c1ccccc1
InChIKey: GELSJFZDHVLESJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 201.31, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)N(Cc3ccc(C(=O)OC)cc3)[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)cc1
InChIKey: QHCPFNABVWBWET-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition concentration against HIV-1 protease
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 654.72, ALogP 4.31, HBA 9, HBD 2, PSA 135.07, QED 0.21
Compound (SMILES): CCCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: BSSWNYCCQZRJSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: BOBFJOWTOWSGDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCC1=C(C(c2ccccc2)c2ccccn2)c2ccccc2C1
InChIKey: UFUQREONAQKXQA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.5, ALogP 5.18, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VSDSGLDTMZOJEY-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 471.65, ALogP 5.5, HBA 2, HBD 1, PSA 64.04, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(Cc4ccc(C(C)(C)C)cc4)cc3)c2cc1OC
InChIKey: HJVDLBKBEURQDC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.54, ALogP 6.93, HBA 4, HBD 0, PSA 40.58, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RXJZFOGOOASTHW-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.54, ALogP 4.2, HBA 2, HBD 1, PSA 64.04, QED 0.48
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RCVSKNCUONHGIW-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.49, ALogP 3.4, HBA 2, HBD 1, PSA 64.04, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DKXFTIZGHCVIJK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.44, ALogP 2.89, HBA 2, HBD 1, PSA 64.04, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1
InChIKey: DFJVUELGIACRGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 357.45, ALogP 4.35, HBA 2, HBD 1, PSA 60.16, QED 0.89
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BDUFWGCACYWXMB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 4.25, HBA 2, HBD 1, PSA 64.04, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccc(C(=O)c4ccc(C(C)(C)C)cc4)cc3)c2cc1OC
InChIKey: IBXFZLDPLQETKT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 441.53, ALogP 6.57, HBA 5, HBD 0, PSA 57.65, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCSC1
InChIKey: IXEYLCQSFFPEAX-YECVLQETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 529.79, ALogP 4.01, HBA 5, HBD 3, PSA 81.67, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCS(=O)(=O)C1
InChIKey: KFJVWUDSQUTRTN-HBEKHWMPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 561.79, ALogP 2.7, HBA 6, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1=CCCSC1
InChIKey: OGXFLZGXLWUQAZ-HEMJVKPTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 167.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 527.78, ALogP 3.93, HBA 5, HBD 3, PSA 81.67, QED 0.48
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DRLYXDZRLDZVIS-KGGFYZEBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity of compound towards Vasopressin receptor by binding [3H]LVP to dog renal medullary preparation.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1079.36
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: NRULKSIEDTYWQA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 367.4, ALogP 2.55, HBA 3, HBD 3, PSA 98.74, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: VUTUOYUMVJTZAP-HXUWFJFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.51, ALogP 2.79, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): COc1ccc(Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: XYMSFXXPWXFMIO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 402.45, ALogP 5.8, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC4CCC(C(C)(C)C)CC4)cc3)c2cc1OC
InChIKey: MGGAROKMOBSMTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.58, ALogP 7.06, HBA 5, HBD 1, PSA 52.61, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)c3)c2cc1OC
InChIKey: GITYRAHBAJTUGI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 8.1, HBA 5, HBD 1, PSA 52.61, QED 0.29
Compound (SMILES): CCc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: PLYCVBWGNLHEAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 252.32, ALogP 3.7, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Cc1cc(OCc2nc3ccccc3[nH]2)cc(C)c1Cl
InChIKey: HXWPDSGLFQLEKI-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.76, ALogP 4.41, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1C
InChIKey: UMKDQBOTXZSEJU-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 252.32, ALogP 3.76, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: PCOADGWBOALVHJ-FYYQCFAGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibitory activity against leukotriene D4 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): Cc1onc2c1c(=O)n(-c1cccc(CC(=O)Nc3ccc(C(C)(C)C)cc3)c1)c1cccc(Cl)c21
InChIKey: KZPJTQBHRQGIDR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500, ALogP 6.57, HBA 5, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: YDLXBJLWMBIEBO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 533.97, ALogP 5.05, HBA 8, HBD 1, PSA 104.82, QED 0.31
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: PCOADGWBOALVHJ-XSQNJVOOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibitory activity against leukotriene D4 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): Cc1cc(OCc2ccc(C#N)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: NHCCKEVHSJJHRD-WIZGVZBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.65, ALogP 3.88, HBA 5, HBD 3, PSA 117.24, QED 0.32
Compound (SMILES): O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: ZOHWUQLZHKWGQT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.22, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
InChIKey: PRTZELVVYWACOX-LJADHVKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 706.93, ALogP 4.57, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: KJQYIOYOHBXLEG-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 708.94, ALogP 4.82, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: RPMSJAUJPZIRMH-IIZANFQQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1c(CCC2CCCCC2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: XARBHAVVGPUFRH-DIMJTDRSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.63, ALogP 0.53, HBA 7, HBD 5, PSA 170.61, QED 0.26
Compound (SMILES): NCC1C2CCC(C2)C1c1cccc(Cl)c1
InChIKey: IRNIZNAXVXVLJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): COc1ccc(C2C3CCC(CC3)C2CN(C)C)cc1
InChIKey: LSNHNHXRKOSNAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 273.42, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CNS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: GZQAVBWKRJZVED-DIMJTDRSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.6, ALogP -0.7, HBA 7, HBD 6, PSA 182.64, QED 0.19
Compound (SMILES): CC(C1=C(CCN(C)CCF)Cc2ccccc21)c1ccccn1
InChIKey: YRDKYTTYDOWYLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.44, ALogP 4.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: RRBBABSWMAZZDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](O)C1
InChIKey: RLRUUKVEWCZURX-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 212.29, ALogP 0.1, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): CC(C1=C(CN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DHRLTOSMTNHHKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CCc2ccccc2)cc1
InChIKey: SCHUZMBDNYLXEL-SJORKVTESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.4, ALogP 1.76, HBA 4, HBD 4, PSA 87.38, QED 0.59
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: WQOWLNLZBGHPDT-RTWAWAEBSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.49, ALogP 3.46, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): CCCOc1ccccc1-c1nc2c(ncn2CCC)c(=O)[nH]1
InChIKey: OSDJHLYAQNCLJS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.37, ALogP 2.99, HBA 5, HBD 1, PSA 72.8, QED 0.76
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HZJZWALNAVKJIS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.42, ALogP 1.9, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DBUXSRZOBUQIIJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.55, ALogP 4.52, HBA 2, HBD 1, PSA 64.04, QED 0.65
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LJCMDNIZHPWQBZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 4.18, HBA 2, HBD 1, PSA 64.04, QED 0.61
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IIBZPBNMVWOFEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.3, ALogP 3.56, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1N
InChIKey: ZSVLWJYTWYQJQF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.4, ALogP 2.07, HBA 8, HBD 1, PSA 106.31, QED 0.58
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MLFUVBHDPGGYTO-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.45, ALogP 2.1, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIKey: ZCHBUYAQIKDSED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.44, ALogP 2.64, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(=O)NCc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BYOCSCZGFDKXFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.47, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AMPIFGXRFXXQHB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.65, ALogP 5.54, HBA 2, HBD 1, PSA 64.04, QED 0.33
Compound (SMILES): C=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: TZUXOSYJBUEZGP-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 293.82, ALogP 3.74, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IVIJGCKXZCKAAS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.4, ALogP 1.6, HBA 2, HBD 1, PSA 64.04, QED 0.87
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IOHBMGVQEYEQOH-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.59, ALogP 4.96, HBA 2, HBD 1, PSA 64.04, QED 0.41
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MEMKSZARSHYYEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 429.57, ALogP 4.57, HBA 2, HBD 1, PSA 64.04, QED 0.46
Compound (SMILES): Cc1onc2c1c(=O)n(-c1cccc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)c1cccc(Cl)c21
InChIKey: LPQLWKOVVHKNBB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.97, ALogP 3.92, HBA 7, HBD 2, PSA 137.29, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc1
InChIKey: CEDKJXQCTUIMNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.93, ALogP 5.06, HBA 7, HBD 1, PSA 103.43, QED 0.34
Compound (SMILES): NC(Cc1c(O)noc1-c1ccccc1)C(=O)O
InChIKey: JCXLPVAAGYNKBT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for the inhibition of binding of [3H]glycine to NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCCN1CCCCC1
InChIKey: KCKZQDGTIBXQNS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 539.72, ALogP 8.33, HBA 6, HBD 1, PSA 55.85, QED 0.2
Compound (SMILES): CC1(C)OCC(COS(N)(=O)=O)O1
InChIKey: QFFBTRPNKKXQCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.24, ALogP -0.64, HBA 5, HBD 1, PSA 87.85, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1cccnc1Oc1ccccc1
InChIKey: WKEHRSGEQPYYPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 304.35, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1onc2c1c(=O)n(-c1cccc(CC(=O)Nc3ccc(F)cc3)c1)c1cccc(Cl)c21
InChIKey: BFPBZEVHJNRWNH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 461.88, ALogP 5.41, HBA 5, HBD 1, PSA 77.13, QED 0.39
Compound (SMILES): COc1cc2c(Nc3cccc4ccoc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: YFRIJEQZCPTEHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.5, ALogP 4.23, HBA 8, HBD 1, PSA 81.88, QED 0.41
Compound (SMILES): COc1cc2c(Nc3cccc4occc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: AWWZYQVCCFNGQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.5, ALogP 4.23, HBA 8, HBD 1, PSA 81.88, QED 0.41
Compound (SMILES): O[C@@H]1c2ccc(OCc3ccc4ccccc4n3)cc2OC[C@@H]1Cc1cccnc1
InChIKey: VKBRTGJMTHOBAG-DFBJGRDBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibitory activity against leukotriene D4 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): COc1cc(CNCc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: NUHIHCNVIKXCOA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 519.99, ALogP 5.41, HBA 8, HBD 1, PSA 87.75, QED 0.29
Compound (SMILES): CCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: QYQYCBJEXVNUAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 472.97, ALogP 4.54, HBA 8, HBD 1, PSA 77.97, QED 0.43
Compound (SMILES): Brc1cccc(Br)c1OCc1nc2ccccc2[nH]1
InChIKey: HEBAKGABDLREJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.06, ALogP 4.67, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): Brc1ccc(OCc2nc3ccccc3[nH]2)c(Br)c1
InChIKey: PVVZLQGGWJXJRX-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.06, ALogP 4.67, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): Brc1ccccc1OCc1nc2ccccc2[nH]1
InChIKey: DBILHVOKASGTBM-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 303.16, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 489.7 nM (pChEMBL 6.309999942779541)
Descriptors: MW 322.45, ALogP 4.09, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1C=CCO1
InChIKey: VIHAEDVKXSOUAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 84.07, ALogP 0.1, HBA 2, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): COc1ccccc1C1C2CCC(C2)C1CN
InChIKey: TWQYJZHCEIXHSD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)c(Cl)c1
InChIKey: MQWKAWWKBPNHLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 270.2, ALogP 4.08, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)cc1
InChIKey: JGDHOGCSEVVPRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1CO
InChIKey: LUFWCAAWWRWIEJ-WPMUBMLPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 668.84, ALogP 2.23, HBA 8, HBD 6, PSA 185.98, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: ZRYFGPLHJNIDEH-DIMJTDRSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.59, ALogP -0.2, HBA 7, HBD 5, PSA 170.61, QED 0.25
Compound (SMILES): CC(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: CWLVNFRXPCBYGB-YMXDCFFPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.53, ALogP 0.38, HBA 6, HBD 5, PSA 153.54, QED 0.3
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1
InChIKey: DHQTXGHHAQJESR-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition concentration against HIV-1 protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.76, ALogP 4.97, HBA 4, HBD 2, PSA 81.08, QED 0.28
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](CCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCCc2ccccc2)N1Cc1ccccc1
InChIKey: PCZZRLMYGNFQOV-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition concentration against HIV-1 protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.75, ALogP 6.63, HBA 3, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2c(nc(S)n2C)n(C)c1=O
InChIKey: ALYIBTZKAIODLH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 0.07, HBA 9, HBD 1, PSA 88.12, QED 0.62
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@H](O)C1
InChIKey: ZMINVKGIIMWQTM-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 226.32, ALogP 0.49, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: QHNUQBRSRCCURR-XKQJLSEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.34, ALogP 3.35, HBA 4, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: MQEOCSWVJOEMOI-MSOLQXFVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.3, ALogP 2.97, HBA 3, HBD 3, PSA 75.35, QED 0.66
Compound (SMILES): COc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: MMYVLXJSNXFMAD-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.38, ALogP 2.79, HBA 6, HBD 0, PSA 71.06, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: CVSVZPYLWLJRDY-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 354.38, ALogP 2.49, HBA 7, HBD 0, PSA 80.29, QED 0.71
Compound (SMILES): COc1cc(OS(=O)(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: MYUAFZKKFKZSQA-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.42, ALogP 2.55, HBA 7, HBD 0, PSA 74.3, QED 0.7
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-MRXNPFEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: ILPWPSSBNJOSQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.43, ALogP 2.78, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VSUZTDANHMAYNC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 457.62, ALogP 5.32, HBA 2, HBD 1, PSA 64.04, QED 0.38
Compound (SMILES): COc1cccc2c1CC[C@H]1C(=[N+]=[N-])C(=O)CC[C@]21C
InChIKey: HGTLGXPRBSYEIY-BLLLJJGKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibitory activity against human Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 270.33, ALogP 2.55, HBA 2, HBD 0, PSA 62.7, QED 0.58
Compound (SMILES): CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: AETHRPHBGJAIBT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.33, ALogP 2.87, HBA 5, HBD 1, PSA 88.14, QED 0.94
Compound (SMILES): Cc1onc2c1c(=O)n(-c1cccc(CC(=O)Nc3ccc(C(F)(F)F)cc3)c1)c1cccc(Cl)c21
InChIKey: HKBOUIVQEWHMRS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.89, ALogP 6.29, HBA 5, HBD 1, PSA 77.13, QED 0.31
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N)cc1
InChIKey: ADYHBZJCWPIGJS-AUBWUTKTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Cholecystokinin type B receptor in mouse cortex.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 572.71, ALogP 4.8, HBA 5, HBD 5, PSA 146.54, QED 0.22
Compound (SMILES): Cc1onc2c1c(=O)n(-c1cccc(CC(=O)Nc3ccc(C#N)cc3)c1)c1cccc(Cl)c21
InChIKey: OIJRANHRCJBGFV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 468.9, ALogP 5.15, HBA 6, HBD 1, PSA 100.92, QED 0.39
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-UKWUEPKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-JWZQQOIUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CCCCCCCCc1nc2ccccc2[nH]1
InChIKey: IRMWQHINYNTMNS-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 230.35, ALogP 4.47, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Clc1cc(Cl)c2[nH]cnc2c1
InChIKey: GXODJLJFIYQDEC-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 187.03, ALogP 2.87, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): O[C@@H]1c2ccc(OCc3ccc4ccccc4n3)cc2OC[C@H]1Cc1cccnc1
InChIKey: VKBRTGJMTHOBAG-CLOONOSVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibitory activity against leukotriene D4 receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54