lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NTINKAOSIRSUBX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.38, ALogP 3.91, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): NC(=O)N(O)CC1COc2ccc(Oc3ccccc3)cc2C1
InChIKey: VYHCNJDGKCKCIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.34, ALogP 2.8, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): CC(C1=Cc2cc(Oc3ccccc3)ccc2OC1)N(O)C(N)=O
InChIKey: PXWSVVCWUZNEOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(Oc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: MQVRRZMLCHJUOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.38, ALogP 3.8, HBA 4, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)C(Cc1ccc(Cl)cc1)n1ccnc1
InChIKey: MVLFFWAWLSEFGL-RWEWTDSWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.92, ALogP 5, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)C1=O
InChIKey: CHPFBBGCNXQXAZ-QQIVNSSCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 520.63, ALogP 5.71, HBA 3, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: SERJARQLBYJSJV-NZSQPJRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 548.69, ALogP 6.49, HBA 3, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CC(C)Cn1nnc(-c2cccc(NC(=O)NC3C(=O)N(CCC(C)(C)C)c4ccccc4N(c4ccccc4)C3=O)c2)n1
InChIKey: RKPZIBJCIFLXOT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 594.72, ALogP 5.63, HBA 7, HBD 2, PSA 125.35, QED 0.25
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C3N=NN=N3)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: IQAOGXPEQZTZKV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 538.61, ALogP 6.16, HBA 7, HBD 2, PSA 131.19, QED 0.36
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(CC1CCCCC1)n1ccnc1
InChIKey: RYKVOMMKBDCDOB-WJTDDFOZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.57, ALogP 5.6, HBA 5, HBD 1, PSA 76.71, QED 0.3
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: PYTRLTXRAFPIME-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 495.58, ALogP 5.2, HBA 4, HBD 2, PSA 105.54, QED 0.47
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)[C@H](O)C(=O)O
InChIKey: ZMJBYMUCKBYSCP-CVYQJGLWSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY by fluorimetric analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.12, ALogP -2.28, HBA 5, HBD 5, PSA 152.36, QED 0.34
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
InChIKey: LVEVTMWLRZZDCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.7, ALogP 7.72, HBA 4, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Br)Br
InChIKey: OIIAXWLRPPDBHW-AHTUAUCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 526.35, ALogP 8.1, HBA 2, HBD 1, PSA 29.46, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OQVUMMPXAAYJRK-AWCRTANDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 542.68, ALogP 2.91, HBA 5, HBD 4, PSA 124.76, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BXKRONFNAOPLMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 454.43, ALogP 2.16, HBA 10, HBD 3, PSA 169.54, QED 0.34
Compound (SMILES): CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: LABQGOAHNVOQRG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.47, ALogP 4.39, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(-c3ccccc3)ccc2OC1
InChIKey: OXCDKLHAYPVXFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 296.33, ALogP 2.9, HBA 3, HBD 2, PSA 75.79, QED 0.68
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: YKNCZPHUMLXMOB-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.58, ALogP 2.14, HBA 6, HBD 3, PSA 142.81, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc2cc(N3CCSCC3)sc2s1
InChIKey: UPYLCKUKABWWRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 320.49, ALogP 2.16, HBA 6, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc2cc(N3CCOCC3)sc2s1
InChIKey: WKDVRSKHWPISQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.42, ALogP 1.45, HBA 6, HBD 1, PSA 72.63, QED 0.91
Compound (SMILES): COCCOCCN(CCOC)c1cc2cc(S(N)(=O)=O)sc2s1
InChIKey: YAIAGMRHFKBXBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 394.54, ALogP 1.73, HBA 8, HBD 1, PSA 91.09, QED 0.58
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1
InChIKey: AFEOYNXQWALUNY-WNAAXNPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.46, ALogP 4.48, HBA 5, HBD 1, PSA 76.71, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2CC3CCC2C3)C1=O
InChIKey: WHMWUOJBKDLJPK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 480.57, ALogP 5.08, HBA 3, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1
InChIKey: AMHQCADGPIEYBO-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 529.64, ALogP 2.63, HBA 6, HBD 4, PSA 137.65, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: RCJHFKYFTWOAKY-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 528.65, ALogP 3.24, HBA 5, HBD 4, PSA 124.76, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HHQCUGBDBZSMKQ-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 480.61, ALogP 1.9, HBA 5, HBD 4, PSA 124.76, QED 0.46
Compound (SMILES): Fc1ccc(-c2c(-c3cccc(C(F)(F)F)n3)nn3c2CCC3)cc1
InChIKey: JFQHZKYTJUOQDK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.31, ALogP 4.72, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(F)c(F)c2)CCC3)n1
InChIKey: JQLXLCYSWMVCLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.33, ALogP 4.14, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCCCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: DSHMDPQTDXKKIG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.43, ALogP 4.46, HBA 4, HBD 2, PSA 71.03, QED 0.43
Compound (SMILES): CC(C)NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: HYKGMNOZTPIPSO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.41, ALogP 4.06, HBA 4, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCCI)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: FGPMIFWWXRALGV-UOTIDGTBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 542.54, ALogP 7.5, HBA 3, HBD 2, PSA 49.69, QED 0.18
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: IHGLFOLBKRRQID-BZZOAKBMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.47, ALogP 4.34, HBA 5, HBD 1, PSA 76.71, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: YFMRPLLDOHHMCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 368.43, ALogP 4.45, HBA 4, HBD 2, PSA 71.03, QED 0.62
Compound (SMILES): O=C(O)CC(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NYQCQTSIIIUTFF-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Binding affinity to ACLY (unknown origin) assessed as inhibition constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.33, ALogP 5.01, HBA 3, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): O=S(=O)(O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PQPCJTAAVUUABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.21, ALogP 0.46, HBA 4, HBD 2, PSA 100.54, QED 0.36
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4OCC(=O)O)C3=O)cc2c1
InChIKey: LPWNNXLXMMTLKO-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 526.57, ALogP 1.68, HBA 7, HBD 4, PSA 172.11, QED 0.23
Compound (SMILES): COC(=O)COc1ccc(C(=N)N)cc1CN1CC[C@H](NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O
InChIKey: HHGGWCFPUIXQJD-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 540.6, ALogP 1.76, HBA 8, HBD 3, PSA 161.11, QED 0.2
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VMRFIOVYQIWKEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): O=C(O)CC(O)(CC(=O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: YYQRLLLEXVHQGE-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Binding affinity to ACLY (unknown origin) assessed as inhibition constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.27, ALogP 3.74, HBA 4, HBD 3, PSA 111.9, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1
InChIKey: NBDZLUOYAAVYHF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 293.35, ALogP 4.01, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: MLTTVVZNUHJHEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.41, ALogP 4.07, HBA 4, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(N)cc(C(=N)N)c4)C3=O)cc2c1
InChIKey: QYBYIJVOSNTBCB-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCI)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: XDFCGCWTWSKRLQ-STLTWMRASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 528.52, ALogP 7.11, HBA 3, HBD 2, PSA 49.69, QED 0.2
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CC)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: XSWSALXKDAAJCQ-STLTWMRASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 402.62, ALogP 6.69, HBA 3, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: QBUHNQJVPVTJOB-NZSQPJRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 548.69, ALogP 6.41, HBA 3, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=C(Nc1cccc(O)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: VHYGZCPBEMKCDW-BNQLQADTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 550.66, ALogP 5.81, HBA 4, HBD 3, PSA 101.98, QED 0.35
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: HYJNXVDECKJAJZ-LCUIJRPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: IHGLFOLBKRRQID-WJTDDFOZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.47, ALogP 4.34, HBA 5, HBD 1, PSA 76.71, QED 0.3
Compound (SMILES): CC(/C(=N/OCCCCC(=O)O)c1ccccc1)n1ccnc1
InChIKey: SJAQZNJEJWIJOZ-ZPHPHTNESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 315.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: JZYCCVRLQKHTCR-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 2228 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.54, ALogP 1.35, HBA 8, HBD 4, PSA 168.4, QED 0.23
Compound (SMILES): O=C(O)CCCCO/N=C(\Cn1ccnc1)c1ccccn1
InChIKey: GFZADAUSKRRDKH-NBVRZTHBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 1.95, HBA 6, HBD 1, PSA 89.6, QED 0.43
Compound (SMILES): O=C(O)CCCCCO/N=C(\Cn1ccnc1)C1CCCCC1
InChIKey: SIHUESYHNPVKJK-KNTRCKAVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.42, ALogP 3.48, HBA 5, HBD 1, PSA 76.71, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2cc(S(N)(=O)=O)oc2c1
InChIKey: HHCCIHUEMGXQMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.33, ALogP 2.03, HBA 5, HBD 1, PSA 99.6, QED 0.68
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: MKXLWSHXRLAPHM-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.56, ALogP 1.88, HBA 7, HBD 4, PSA 149.47, QED 0.31
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
InChIKey: KSSKJPBWYYGQIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.28, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CS2
InChIKey: JPFUTCKBWPEHMJ-JLHYYAGUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.45, ALogP 5.33, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: HXNZZHNYAXGYCA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.46, ALogP 3.47, HBA 4, HBD 0, PSA 11.41, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C=C(CN(O)C(N)=O)CO2
InChIKey: RQCRACKRJFXMBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 250.25, ALogP 1.24, HBA 4, HBD 2, PSA 85.02, QED 0.62
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2OC1
InChIKey: IGMADJRUJCQGKS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 394.35, ALogP 3.83, HBA 4, HBD 2, PSA 85.02, QED 0.6
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCc3ccccc3)ccc2OC1
InChIKey: OWWYHPLWXQHOIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.35, ALogP 2.81, HBA 4, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)N(C)O)=C2
InChIKey: BAVLTNAWWJMAPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 235.24, ALogP 1.32, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): Nc1[nH]cnc2nnc(Nc3cccc(Cl)c3)c1-2
InChIKey: ZDNMTYMNWKRHQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.69, ALogP 2.28, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1
InChIKey: XCZCKVIRXXMKJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.79, ALogP 4.49, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Oc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: DVMBLTDKHALLLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CC1Oc2ccc(OCc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: XYROCJNDELRQQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 340.38, ALogP 3.2, HBA 4, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: VJMQPSAWRWCRIL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.43, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: ICVXFAOHTPSOBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.29, ALogP 1.32, HBA 7, HBD 2, PSA 98.44, QED 0.55
Compound (SMILES): CCOc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: XXZPOZVQJVJPCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.34, ALogP 2.01, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KHRCLUNNZRRZTF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): NS(=O)(=O)NS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: AWJGQWVREDIANS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 280.28, ALogP -1.13, HBA 5, HBD 3, PSA 143.63, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C2N=NN=N2)c1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: FHIOWZHMSDXSJG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 568.61, ALogP 6.44, HBA 7, HBD 2, PSA 131.19, QED 0.32
Compound (SMILES): COc1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIKey: SOAGPOPZDBBHMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.35, ALogP 3.57, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4cc(Cl)ccc24)CCC3)n1
InChIKey: YESUBTROVJOXSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.85, ALogP 5.07, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): Clc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: TWYFELLCKHAKCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.82, ALogP 4.76, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1
InChIKey: SAMLUEXYGUANPP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.53, ALogP 4.86, HBA 6, HBD 3, PSA 83.21, QED 0.53
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: CQFMEEGANZACLR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.4, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(-c4ccccc4)c2-3)c1
InChIKey: JBHXXYIRQFVFOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 321.77, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KGHAUONMJSXUDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): C[Si](C)(C)c1ccccc1CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: VGIFLHFJUSALIL-OCVGTWLNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.48
Compound (SMILES): CC(C)(C)[Si](C)(C)/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: WASNYRFAHIVQBS-CCCOFDIUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 317.5
Compound (SMILES): C[Si](C)(C)/C=C\CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AHYWGPQILWVHMI-UEGRWKBQSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 275.42
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(S(C)(=O)=O)cc2)CCC3)n1
InChIKey: PWGRLGIJMFMNRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.45, ALogP 3.27, HBA 5, HBD 0, PSA 64.85, QED 0.72
Compound (SMILES): OCc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1
InChIKey: IKTPHZYFGXICIY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 309.34, ALogP 3.19, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)cc3)C2=O)c1
InChIKey: APOUXRBLXHMFLL-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHMNQJDESQDVPF-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin)
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 138.75, QED 0.47
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CO2
InChIKey: FJMDSJZMGVIAPD-JLHYYAGUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 308.38, ALogP 4.62, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Cl)Cl
InChIKey: RNMKCDKJDCUKNL-AHTUAUCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 437.45, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.28
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CS2)=C\C(=O)O
InChIKey: LWOPJLGICWVJGG-SEBRYRKESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.45, ALogP 5.06, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ASEKFENKLHTYMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Clc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: QFEGUXCVHFPAEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 5.02, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZMGDSWCUJROUAZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.34, ALogP 3.7, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)CC2(Br)Br)cc1O
InChIKey: LCQRUXOJEOLVTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.35, ALogP 8.21, HBA 2, HBD 2, PSA 40.46, QED 0.2
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: UGJOYDSLQDTUGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.29, ALogP 1.24, HBA 8, HBD 1, PSA 124.53, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: TZTWHGNQXQXGGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]CHA
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 336.31, ALogP 1.25, HBA 7, HBD 1, PSA 98.46, QED 0.44
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NNC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UCJQERPCMJXITB-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human glutathione reductase
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 339.31, ALogP 2.34, HBA 5, HBD 2, PSA 114.48, QED 0.56
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: NRILHXUEHSTWTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: GDVKJUMHVJMEDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Concentration of compound that affords half-maximum transactivation of human Peroxisome proliferator activated receptor gamma in CHO-K1 cells was determined in vitro
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.38, ALogP 4.05, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: OHQPQKOHTUXQLT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 374.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.48, ALogP 3.64, HBA 6, HBD 2, PSA 96.28, QED 0.55
Compound (SMILES): O=C1CCCN1CC#CCN1CCCCC1
InChIKey: BPXJOVJSPDSBSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCc1cc(C2CCCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PXPRUWKPZYWZRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.59, ALogP 6.23, HBA 5, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1ccccn1
InChIKey: XONVKFCNVZUDTQ-KRCBVYEFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 671.93, ALogP 4.01, HBA 9, HBD 4, PSA 146.88, QED 0.21
Compound (SMILES): CN(C)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: YXIFVFDHQODFOW-SKOJWQBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.41, ALogP 1.56, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OCc2cccs2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: PDUCIFBCOYZPBK-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.29, ALogP 5.58, HBA 4, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): O=C(Nc1ccc(OCCc2ccsc2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GNCFTXXWFFGTRC-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.32, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): c1ccc2nc3ccccc3nc2c1
InChIKey: PCNDJXKNXGMECE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OCCc2cccs2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GHBRLAHQWBZNKC-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.32, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cnc(OC)nc1OC
InChIKey: PLOCUWJVDGTGAX-IZZDOVSWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 345.4, ALogP 1.53, HBA 7, HBD 0, PSA 73.78, QED 0.77
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(OC)n1
InChIKey: LIFSDZGKXFGCCE-DHZHZOJOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 314.38, ALogP 2.13, HBA 5, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Br)s1
InChIKey: AZGJPBSOUXXLFR-RMKNXTFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.3, ALogP 3.55, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1CC[C@]23c4c5ccc(Nc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BLCLKJDNXQERRY-QHFYENJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.46, ALogP 3.24, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): Cc1nc(-c2ccccc2)c2c(n1)C1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: ZNRRBJWDMTUOSW-QLVNZVBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 467.57, ALogP 3.86, HBA 6, HBD 2, PSA 78.71, QED 0.61
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
InChIKey: XOBIEFLAIPTPBM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 313.7 nM (pChEMBL 6.5)
Descriptors: MW 452.56, ALogP 3.89, HBA 8, HBD 2, PSA 114.74, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccccc2Cl)c1O
InChIKey: SOENYCXOSGATJG-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
InChIKey: JPRNWMXRFQENNV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 424.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 438.53, ALogP 3.5, HBA 8, HBD 2, PSA 114.74, QED 0.39
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOCCCOc3ccccc3)cc2)c(N)n1
InChIKey: GCDMUIJWDKAKCU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 263.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.5, ALogP 3.49, HBA 7, HBD 2, PSA 105.51, QED 0.44