lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: PBHNQPNTZGNYBI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1-mediated transport of [3H]LTC4 expressed in human HeLa T5 cells by liquid scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 533.97, ALogP 5.3, HBA 8, HBD 1, PSA 104.82, QED 0.3
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OC[C@@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-PMZDYUJOSA-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): CCOC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: JYPKBIVPQQYTHP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.34, ALogP 0.17, HBA 8, HBD 0, PSA 88.12, QED 0.56
Compound (SMILES): COc1ccc(C2C3CCC(C3)C2CN)cc1
InChIKey: KMHOEPPHTBTLAR-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1cccc(C2C3CCC(C3)C2CN)c1
InChIKey: LHKRTBGXNVJRCO-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 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): Fc1ccccc1CC/N=C(/Nc1ccc(Br)cn1)SCc1ccccc1
InChIKey: NRQAKONUEDUNLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.37, ALogP 5.93, HBA 3, HBD 1, PSA 37.28, QED 0.38
Compound (SMILES): CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)O[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIKey: GQTFAKTWQILDEY-IHUVGRGJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibition of squalene synthase from rat liver microsomes using [3H]farnesyl pyrophosphate (FPP) as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 694.78, ALogP 6.62, HBA 7, HBD 2, PSA 142.91, QED 0.13
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HIAJCGFYHIANNA-QIZZZRFXSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.57, ALogP 5.43, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): O=C([O-])/C=C/CO.[Na+]
InChIKey: PUAFPEZXZZJTBR-TYYBGVCCSA-M
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Binding affinity towards [3H]GHB binding site
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 102.09, ALogP -0.38, HBA 2, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)NOc1ccccc1
InChIKey: COFUJFSEWCLWDU-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 300.36, ALogP 1.42, HBA 4, HBD 3, PSA 84.58, QED 0.68
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)C1CCC2C1
InChIKey: SSQDPTTWVYJYFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIKey: XKRGRLGLKJEACL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCc3ccccc3)CC1)C2
InChIKey: UANSVLTVARSCFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.53, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2
InChIKey: BRSFFGZGURCVGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.55, ALogP 4.74, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1CCN(Cc3ccccc3)CC1)C2
InChIKey: YWMHQUPMHZCBLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.47, ALogP 3.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: YECRHLDUXBKSFB-TUSQITKMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 518.61, ALogP 2.8, HBA 4, HBD 4, PSA 131.6, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: YAZSUPVBBKIOLR-TUSQITKMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 518.61, ALogP 2.65, HBA 4, HBD 4, PSA 131.6, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2
InChIKey: ACJJKDSOGZQROR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-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 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1nc2c([N+](=O)[O-])cc(Cl)cc2[nH]1
InChIKey: BNHKPVGQHVBRMX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 211.61, ALogP 2.43, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: ZLMHHZJUXGHHRE-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.99, ALogP 3.36, HBA 5, HBD 0, PSA 73.82, QED 0.52
Compound (SMILES): Cc1onc2c1c(=O)n(-c1cccc(CC(=O)Nc3ccc4c(c3)OCO4)c1)c1cccc(Cl)c21
InChIKey: LSULXIBJDKNBQA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.9, ALogP 5, HBA 7, HBD 1, PSA 95.59, QED 0.38
Compound (SMILES): CN(C)c1ccc(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: BXMOASUHWDVRIC-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 475.04, ALogP 4.38, HBA 4, HBD 0, PSA 39.68, QED 0.56
Compound (SMILES): CC(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1Br
InChIKey: KCPTVHIJPJSKIH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 339.19, ALogP 3.37, HBA 4, HBD 1, PSA 64.35, QED 0.91
Compound (SMILES): N#Cc1cccc(-n2cc(C(=O)O)cn2)c1
InChIKey: FFNALGQEMPFZAF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 213.2, ALogP 1.44, HBA 4, HBD 1, PSA 78.91, QED 0.82
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-KMDPWDFKSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)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: DRVKOPFAKWINRR-OUUGMKFNSA-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 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1093.39
Compound (SMILES): Cc1cc(C(=O)NCc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)no1
InChIKey: WOJRZGAQFSZIDL-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.87, ALogP 4.32, HBA 7, HBD 1, PSA 103.16, QED 0.44
Compound (SMILES): O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@H]1Cc1cccnc1
InChIKey: HEVNATFMGRLJPZ-CLOONOSVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibitory activity against leukotriene D4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): CNC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: XWCMUCOWDZOIAS-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 574.95, ALogP 4.27, HBA 4, HBD 1, PSA 68.78, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)CC3)CC2)c1C
InChIKey: HGNHDNMSOVDSPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 576.72, ALogP 5.01, HBA 7, HBD 0, PSA 85.38, QED 0.41
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: JXUBHIQHTFPUFA-WZOMIXFGSA-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 505.63, ALogP 4.15, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IMNIZYXAQQBADI-OZECAXSSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 388.59, ALogP 5.52, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): COc1cccc(CC/N=C(\S)Nc2ccc(Br)cn2)c1
InChIKey: YMICEBBJKAYACD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.28, ALogP 3.79, HBA 3, HBD 2, PSA 46.51, QED 0.48
Compound (SMILES): CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FMMNDASGPPDFJA-OZECAXSSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.61, ALogP 5.09, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): N[C@H](C1CCCCCCC1)[C@H](O)C(=O)NOc1ccccc1
InChIKey: HLBAWLVLHPUIKR-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.41, ALogP 2.15, HBA 4, HBD 3, PSA 84.58, QED 0.73
Compound (SMILES): Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)C2CCCCCCC2)cc1
InChIKey: XIUWVXGJIYFBAI-SJORKVTESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.45, ALogP 2.49, HBA 4, HBD 4, PSA 87.38, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MQUDGMCUJBZYJS-FAJKJHJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against Oxytocin receptor was determined in rat uterine membrane using radioligand [3H]oxytocin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1024.26
Compound (SMILES): Nc1c2c(nc3cc(O)ccc13)CCCC2O
InChIKey: DUEPWPIZDMFCDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 230.27, ALogP 1.89, HBA 4, HBD 3, PSA 79.37, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CCC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: ZOJNVHBDZGHINU-XKQJLSEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.51, ALogP 2.66, HBA 6, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): Nc1c2c(nc3cccc(O)c13)CCCC2O
InChIKey: NAXJYEZDDJLCPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 230.27, ALogP 1.89, HBA 4, HBD 3, PSA 79.37, QED 0.65
Compound (SMILES): Oc1ncc(/C=C/c2ccccc2)c(O)n1
InChIKey: NTOQSTDCRZUSOD-VOTSOKGWSA-N
Target: Dihydropyrimidine dehydrogenase [NADP(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: Q12882
Assay: Inhibitory activity against dihydropyrimidine dehydrogenase (DPD)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 214.22, ALogP 2.06, HBA 4, HBD 2, PSA 66.24, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QAVPCTWLRGQUHF-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 423.6, ALogP 4.78, HBA 2, HBD 1, PSA 64.04, QED 0.56
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCN(CCO)CCO
InChIKey: LTMSBTWMKOQROE-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 545.68, ALogP 5.74, HBA 8, HBD 3, PSA 96.31, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc([N+](=O)[O-])c3)CC1)C2
InChIKey: SQRIUXQNIAMKTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)C1N(C)C(c2ccc(C#N)cc2)=NC1(C(F)(F)F)C(F)(F)F
InChIKey: JRGQCZQWAUXDPB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.38, ALogP 4.08, HBA 5, HBD 0, PSA 83.49, QED 0.62
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-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 = 98.8 nM (pChEMBL 7)
Descriptors: MW 529.79, ALogP 4.01, HBA 5, HBD 3, PSA 81.67, QED 0.47
Compound (SMILES): COc1cc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1O
InChIKey: OFFLOQYYORWGFF-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 519.94, ALogP 5, HBA 8, HBD 2, PSA 115.82, QED 0.3
Compound (SMILES): COc1cc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1
InChIKey: PUYXWOQKVYLFSJ-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.94, ALogP 5.29, HBA 7, HBD 1, PSA 95.59, QED 0.34
Compound (SMILES): c1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: ZUKYCLYMFNPDCT-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 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 200.28, ALogP 3.61, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCCCCCc1nc2ccccc2[nH]1
InChIKey: FINXTJFVUXNTOQ-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 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 202.3, ALogP 3.69, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)cc2)no1
InChIKey: WXFHULUPJGNESE-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 448.87, ALogP 4.32, HBA 7, HBD 1, PSA 103.16, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2-n2c(=O)c3c(C)onc3c3c(Cl)cccc32)no1
InChIKey: FDUSAXPFANNETG-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 448.87, ALogP 4.32, HBA 7, HBD 1, PSA 103.16, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2c3cc(-n4c(=O)c5c(C)onc5c5c(Cl)cccc54)ccc3C[C@H]2O)no1
InChIKey: RWXUAYIHZJBLNI-DENIHFKCSA-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 490.9, ALogP 3.78, HBA 8, HBD 2, PSA 123.39, QED 0.39
Compound (SMILES): COc1cc(N(C)C(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: AFRUTEYMLMTACQ-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 548, ALogP 5.33, HBA 8, HBD 0, PSA 96.03, QED 0.27
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: UXZPRAPQLZIHRH-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 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 284.23, ALogP 4.47, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): c1ccc2cc(Cc3nc4ccccc4[nH]3)ccc2c1
InChIKey: TXUQJAOFDMFKDK-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 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 258.32, ALogP 4.31, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): c1ccc2c(Cc3nc4ccccc4[nH]3)cccc2c1
InChIKey: VJRPHCDQRJAVSR-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 258.32, ALogP 4.31, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2c(nc(Br)n2C)n(C)c1=O
InChIKey: ASAWECPKYMYCLO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 373.21, ALogP 0.54, HBA 8, HBD 0, PSA 88.12, QED 0.56
Compound (SMILES): COc1ccc(OC)c(CC/N=C(/Nc2ccc(Br)cn2)SCc2ccccc2)c1
InChIKey: WWDAINQNLMSFKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.44, ALogP 5.81, HBA 5, HBD 1, PSA 55.74, QED 0.32
Compound (SMILES): CN1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1
InChIKey: PUHMESLJVPPQNX-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 531.93, ALogP 4.56, HBA 4, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FBAAQDIYOZAXRT-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.07, ALogP 5.9, HBA 3, HBD 0, PSA 36.44, QED 0.34
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCCc1ccccc1
InChIKey: ZYLSXMNICMPEBG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 660.86, ALogP 6.5, HBA 4, HBD 4, PSA 112.32, QED 0.12
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCc1ccc(O)cc1
InChIKey: CIFWKDWGIILVDN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 662.83, ALogP 5.81, HBA 5, HBD 5, PSA 132.55, QED 0.12
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc(O)cc1)NCCc1ccccc1
InChIKey: ZCTOAJMZLOKBBY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 662.83, ALogP 5.81, HBA 5, HBD 5, PSA 132.55, QED 0.12
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCc1ccc(OS(=O)(=O)O)cc1
InChIKey: SBGBBQVVEULHEA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 742.9, ALogP 5.29, HBA 7, HBD 5, PSA 175.92, QED 0.1
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RNBFPORIKIJFAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.54, ALogP 4.31, HBA 2, HBD 1, PSA 64.04, QED 0.49
Compound (SMILES): N[C@H](C1CCCCCCC1)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: NRMVFKREVDOVNJ-MSOLQXFVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.35, ALogP 3.7, HBA 3, HBD 3, PSA 75.35, QED 0.7
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NVJVQNCOSVUXHR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.58, ALogP 4.24, HBA 2, HBD 1, PSA 64.04, QED 0.57
Compound (SMILES): N[C@H](CSCC1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: YQHZURYEZYAGGR-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 399.94, ALogP 2.1, HBA 5, HBD 4, PSA 104.45, QED 0.53
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: DAHZFFGRUGCMMZ-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.55, ALogP 3.93, HBA 3, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): Nc1c2c(nc3ccccc13)CC[C@H](O)[C@H]2O
InChIKey: OHXAQTABIOETBM-GXFFZTMASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.16, HBA 4, HBD 3, PSA 79.37, QED 0.63
Compound (SMILES): Nc1c2c(nc3ccccc13)[C@H](O)CC[C@H]2O
InChIKey: IYHDVHNLLXAHLY-NXEZZACHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 230.27, ALogP 1.68, HBA 4, HBD 3, PSA 79.37, QED 0.64
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RWPTZJBBNLZYHU-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 423.6, ALogP 4.44, HBA 2, HBD 1, PSA 64.04, QED 0.52
Compound (SMILES): Nc1nc(-c2ccc(CCCCN3CCN(c4ccccc4)CC3)cc2)cs1
InChIKey: AABXSESJRGKXGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 392.57, ALogP 4.54, HBA 5, HBD 1, PSA 45.39, QED 0.6
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIKey: FQNKXHSTVKSMDH-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 359.42, ALogP 2.92, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc(CNC(C)=O)cc3)CC2)cc1
InChIKey: DQXHFJPTTIOPNF-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 353.47, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FOQQNKBLFUZJJR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.62, ALogP 5.15, HBA 2, HBD 1, PSA 64.04, QED 0.37
Compound (SMILES): CC(=O)NCc1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: DLRMISVWHXXKOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.52, ALogP 3.47, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ULUIAMYYYYIMAD-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 443.59, ALogP 4.76, HBA 2, HBD 1, PSA 64.04, QED 0.42
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JEKKSQOGTUVPET-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 429.57, ALogP 4.51, HBA 2, HBD 1, PSA 64.04, QED 0.46
Compound (SMILES): C=CCN1[C@H](C)c2cccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: HYMWHCWYQWFBTD-WDEREUQCSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.41, ALogP 3.65, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PJVCGTUTUNUFQL-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.57, ALogP 4.9, HBA 2, HBD 1, PSA 64.04, QED 0.44
Compound (SMILES): N#Cc1cnc(O)nc1O
InChIKey: HAUXRJCZDHHADG-UHFFFAOYSA-N
Target: Dihydropyrimidine dehydrogenase [NADP(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: Q12882
Assay: Inhibitory activity against dihydropyrimidine dehydrogenase (DPD)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 137.1, ALogP -0.24, HBA 5, HBD 2, PSA 90.03, QED 0.51
Compound (SMILES): C=Cc1cnc(O)nc1O
InChIKey: ZRYZBEQILKESAW-UHFFFAOYSA-N
Target: Dihydropyrimidine dehydrogenase [NADP(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: Q12882
Assay: Inhibitory activity against dihydropyrimidine dehydrogenase (DPD)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 138.13, ALogP 0.53, HBA 4, HBD 2, PSA 66.24, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-JSRHHAARSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)[C@@H]1N(C)C(c2ccc(C#N)cc2)=NC1(C(F)(F)F)C(F)(F)F
InChIKey: JRGQCZQWAUXDPB-IBGZPJMESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 479.38, ALogP 4.08, HBA 5, HBD 0, PSA 83.49, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)[C@H]1N(C)C(c2ccc(C#N)cc2)=NC1(C(F)(F)F)C(F)(F)F
InChIKey: JRGQCZQWAUXDPB-LJQANCHMSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.38, ALogP 4.08, HBA 5, HBD 0, PSA 83.49, QED 0.62
Compound (SMILES): CN(C)CCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: JCZLTWZTGIUOLC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: In vitro inhibitory concentration against Xanthine oxidase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.32, ALogP 1.38, HBA 6, HBD 1, PSA 91.38, QED 0.87
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-YUUWEXFGSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-HSNHEXMOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(Cl)cc1
InChIKey: YBVKBRKRBSXLIO-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 249.78, ALogP 3.82, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): NCC1C2CCC(CC2)C1c1cccc(Cl)c1
InChIKey: JRNZMQHRXKVRNL-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 249.78, ALogP 3.82, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): COc1cc(OCCc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
InChIKey: XFNRXCIVPQUDRI-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 520.97, ALogP 5.74, HBA 8, HBD 0, PSA 84.95, QED 0.26
Compound (SMILES): CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KBGILBFLWIHATK-GGSGTRPYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha transfected in HEK293T cells co-expressing ABCA1 assessed as increase in luciferase activity measured after 18 hrs by reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2nsnc2n(C)c1=O
InChIKey: NWKIPLQXBFXVBJ-UHFFFAOYSA-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 298.32, ALogP -0.11, HBA 9, HBD 0, PSA 96.08, QED 0.71
Compound (SMILES): C/C(=C/c1ccc(Cc2cccnc2)n1C)C(=O)O
InChIKey: DMHGCLYLIDAYHJ-FLIBITNWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.31, ALogP 2.5, HBA 3, HBD 1, PSA 55.12, QED 0.86
Compound (SMILES): C/C(=C\c1ccc(Cn2ccnc2)[nH]1)C(=O)O
InChIKey: MZMXUGVOKQXAHS-RMKNXTFCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 231.25, ALogP 1.75, HBA 3, HBD 2, PSA 70.91, QED 0.79
Compound (SMILES): O=C(c1cccc2cccnc12)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: BWMKIVQRZVFYNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.71, ALogP 4.94, HBA 8, HBD 0, PSA 98.27, QED 0.31
Compound (SMILES): O=C(c1cccc2ncccc12)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: LDKQMVNAADRXLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 599.71, ALogP 4.94, HBA 8, HBD 0, PSA 98.27, QED 0.31
Compound (SMILES): O=C(c1ccnc2ccccc12)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: OTXAXKSCCRXPDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 599.71, ALogP 4.94, HBA 8, HBD 0, PSA 98.27, QED 0.31
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HEMYOQBEIRZBJR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.58, ALogP 4.58, HBA 2, HBD 1, PSA 64.04, QED 0.61
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FZUHWMXZVUYJAT-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 381.52, ALogP 3.46, HBA 2, HBD 1, PSA 64.04, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)c1
InChIKey: LDKASJPGQAISEW-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.4, ALogP 2.25, HBA 4, HBD 3, PSA 107.97, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: ZZVYLCABWVCVEG-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.51, ALogP 3.51, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: VHVQYLMFXQIOOO-PHMRRKFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 using [3H]DAMGO in rat brain synaptosomes was determined
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 810.95, ALogP -0.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: VHVQYLMFXQIOOO-FZSYDCBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 using [3H]DAMGO in rat brain synaptosomes was determined
Measurement: Ki = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 810.95, ALogP -0.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBAPATPSOGLABQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.47, ALogP 2.95, HBA 2, HBD 1, PSA 64.04, QED 0.73
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCN1CCC(CO)CC1
InChIKey: DZWNRLQHJUUWFF-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 555.72, ALogP 7.16, HBA 7, HBD 2, PSA 76.08, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: MZQIBKCILGHFTJ-ZTTXAYQISA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 992.95, ALogP -0.27, HBA 15, HBD 12, PSA 418.55, QED 0.04
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VCDKIELWHUCPCQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 3.66, HBA 2, HBD 1, PSA 64.04, QED 0.62
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JCIGNHJHHPGLNA-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 291.4, ALogP 1.84, HBA 2, HBD 1, PSA 64.04, QED 0.86
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RDKBBYBAYHQZBE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 415.54, ALogP 4.51, HBA 2, HBD 1, PSA 64.04, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: LEADELFIIAEUSL-WVADOKLZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 547.66, ALogP 1.98, HBA 5, HBD 5, PSA 157.62, QED 0.25