lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KHRCLUNNZRRZTF-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 = 65 nM (pChEMBL 7.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 280.28, ALogP -1.13, HBA 5, HBD 3, PSA 143.63, QED 0.64
Compound (SMILES): CCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MGIWEBMFBKGNIZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 470.46, ALogP 4.53, HBA 6, HBD 2, PSA 109.58, QED 0.39
Compound (SMILES): CCCc1n[nH]c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OLOABKFMZDBKIK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 388.43, ALogP 3.5, HBA 5, HBD 3, PSA 120.44, QED 0.45
Compound (SMILES): CCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MDMQYUSFCXORSU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.47, ALogP 6.75, HBA 7, HBD 1, PSA 98.58, QED 0.2
Compound (SMILES): O=C(Nc1cccc(C2N=NN=N2)c1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: FHIOWZHMSDXSJG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.61, ALogP 6.44, HBA 7, HBD 2, PSA 131.19, QED 0.32
Compound (SMILES): N=C(N)NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21
InChIKey: RDSILLSRNVMQDD-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.48, ALogP 0.41, HBA 5, HBD 5, PSA 148.61, QED 0.34
Compound (SMILES): O[C@H]([C@@H](O)[C@H](COCc1ccccc1)OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1
InChIKey: KBMAJZXSAFWWNW-CUPIEXAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.67, ALogP 5.31, HBA 6, HBD 2, PSA 77.38, QED 0.19
Compound (SMILES): O[C@@H]([C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIKey: NGVIFYYLJRSGMJ-LLIMXKFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.8, ALogP 7.54, HBA 6, HBD 1, PSA 66.38, QED 0.1
Compound (SMILES): O[C@H]([C@H](O)[C@@H](COCc1ccccc1)OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIKey: KBMAJZXSAFWWNW-PZMYXVABSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.67, ALogP 5.31, HBA 6, HBD 2, PSA 77.38, QED 0.19
Compound (SMILES): CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCC(=O)N=C(N)N
InChIKey: OBLHYCNJQKGWLJ-CVEARBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.61, ALogP -0.44, HBA 5, HBD 4, PSA 177.05, QED 0.25
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1ccc2cc(Cl)cc(Cl)c21)C(=O)O
InChIKey: ZUKDOYCDJGCYGX-KUHUBIRLSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.3, ALogP 3.55, HBA 5, HBD 4, PSA 119.99, QED 0.4
Compound (SMILES): COc1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIKey: SOAGPOPZDBBHMB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.53, ALogP 4.86, HBA 6, HBD 3, PSA 83.21, QED 0.53
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: DKAVMYBFQXVHNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.38, ALogP 4.62, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): O=C(O)CC(O)(CSCCCCCOc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: KQVKQSGMVOMRRI-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 411.3, ALogP 3.57, HBA 5, HBD 3, PSA 104.06, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: CQFMEEGANZACLR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): O[C@@H]([C@H](O)[C@@H](COc1ccccc1)OCc1ccccc1)[C@@H](COc1ccccc1)OCc1ccccc1
InChIKey: JOUWJRQPBJVSNU-SEVDZJIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.62, ALogP 5.04, HBA 6, HBD 2, PSA 77.38, QED 0.23
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 sucrase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)/C=C/CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: NIBDZEIDYXAETC-CEXSATNNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.45
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 sucrase
Measurement: Ki = 10 nM (pChEMBL 8)
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 sucrase
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.42
Compound (SMILES): COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1OC
InChIKey: WBYXZDYWZJXACI-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 643.78, ALogP 3.18, HBA 9, HBD 4, PSA 156.11, QED 0.18
Compound (SMILES): CNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: LIVCJZZGPIQMOO-YTMVLYRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 596.77, ALogP 3.39, HBA 7, HBD 4, PSA 129.45, QED 0.21
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: SARUBUOATYCYCF-DFHRPNOPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 567.73, ALogP 4.19, HBA 6, HBD 3, PSA 117.42, QED 0.28
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(S(C)(=O)=O)cc2)CCC3)n1
InChIKey: PWGRLGIJMFMNRG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
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: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
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): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1
InChIKey: PMQCIJDDBNRBBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 343.18, ALogP 3.8, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): C[C@H](Nc1nccc(-c2[nH]c(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: HTAJXZRIRSJMGV-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.57, ALogP 4.76, HBA 6, HBD 3, PSA 89.96, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)cc3)C2=O)c1
InChIKey: APOUXRBLXHMFLL-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccccc1-c1ccccc1)C(=O)O
InChIKey: AABRCJOCZXVLOE-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 416.54, ALogP 4.48, HBA 4, HBD 3, PSA 94.83, QED 0.42
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.45, ALogP 5.06, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): OC(C(COCc1ccc(F)cc1)OCc1ccccc1)C(O)C(COCc1ccc(F)cc1)OCc1ccccc1
InChIKey: AXAUYVWPLNHIEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 578.65, ALogP 5.59, HBA 6, HBD 2, PSA 77.38, QED 0.17
Compound (SMILES): NC(=O)c1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C(N)=O)cc2)cc1
InChIKey: PCVIEYFSLMWULW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 628.72, ALogP 3.51, HBA 8, HBD 4, PSA 163.56, QED 0.12
Compound (SMILES): NCc1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(CN)cc2)cc1
InChIKey: QBWLXOCQPOYMME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 600.76, ALogP 4.23, HBA 8, HBD 4, PSA 129.42, QED 0.13
Compound (SMILES): Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1
InChIKey: PKKLEXUXRQNJQG-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 0.76, HBA 9, HBD 5, PSA 175.56, QED 0.2
Compound (SMILES): COc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ASEKFENKLHTYMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.26, ALogP 5.02, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): COC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: SVIDSRMYFPDGAN-AIFYXFCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 856.12, ALogP 0.09, HBA 11, HBD 10, PSA 305.76, QED 0.02
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCn1ccc2cc(Cl)ccc21)C(=O)O
InChIKey: QOZJPLLXPDHXPK-UZLBHIALSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 411.88, ALogP 3.29, HBA 5, HBD 4, PSA 119.99, QED 0.4
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1ccc2cc(Cl)ccc21)C(=O)O
InChIKey: JEAOLDRXPIVSPY-BEFAXECRSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.86, ALogP 2.9, HBA 5, HBD 4, PSA 119.99, QED 0.43
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccc(F)cc1)C(=O)O
InChIKey: ZWPXZNPPOVGGCB-YKSBVNFPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.93, ALogP 4.68, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=C(O)CC(O)(CCSCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: PEBJIYTXHVGTBI-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.33, ALogP 4.12, HBA 4, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): C[C@H](Nc1cc(-c2[nH]c(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: NIHRDFVTTPUXSZ-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.58, ALogP 5.36, HBA 5, HBD 3, PSA 77.07, QED 0.35
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZMGDSWCUJROUAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.34, ALogP 3.7, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2cc(Br)ccc2N1
InChIKey: IAJGQMXAKJOLBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.18, ALogP 4, HBA 3, HBD 2, PSA 88.03, QED 0.5
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)CC2(Br)Br)cc1O
InChIKey: LCQRUXOJEOLVTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.35, ALogP 8.21, HBA 2, HBD 2, PSA 40.46, QED 0.2
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CC(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: DUHUSDFRRFGDLW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 562.78, ALogP 6.54, HBA 5, HBD 0, PSA 66.92, QED 0.25
Compound (SMILES): N=C(N)NC(=O)CCNC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1
InChIKey: CESKOFPWUJQXDU-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.58, ALogP 0.29, HBA 6, HBD 6, PSA 177.71, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: ABPLWFSNNTVIKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 260.29, ALogP 2.21, HBA 4, HBD 1, PSA 64.21, QED 0.81
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1cccc2ccccc12)C(=O)O
InChIKey: KVNPQYJXLHRSPK-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 390.5, ALogP 3.97, HBA 4, HBD 3, PSA 94.83, QED 0.47
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccc2ccccc2c1)C(=O)O
InChIKey: YJDQJTZZSDKRLI-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 390.5, ALogP 3.97, HBA 4, HBD 3, PSA 94.83, QED 0.47
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCC(=O)N=C(N)N
InChIKey: OXDRFONWQWAZND-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.51, ALogP -0.6, HBA 6, HBD 4, PSA 178.74, QED 0.29
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: UGJOYDSLQDTUGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.31, ALogP 1.25, HBA 7, HBD 1, PSA 98.46, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: YSCMWEZTXQBYPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 443.55, ALogP 3.41, HBA 7, HBD 0, PSA 55.53, QED 0.44
Compound (SMILES): N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1
InChIKey: YXNCTSMGYYKERU-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 530.63, ALogP 1.96, HBA 8, HBD 6, PSA 186.94, QED 0.13
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NNC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UCJQERPCMJXITB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was tested for inhibition of trypanothione reductase from Trypanosoma cruzi
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): CCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NWCIZNDLMJREGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 532.53, ALogP 5.98, HBA 6, HBD 2, PSA 109.58, QED 0.25
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CC(C)S(C)(=O)=O)c2ccccc2)CC1
InChIKey: YGEMLJZSHJRCLM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 557.71, ALogP 5.18, HBA 7, HBD 0, PSA 110.06, QED 0.19
Compound (SMILES): COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: GDVKJUMHVJMEDN-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.38, ALogP 4.05, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
InChIKey: KYRQRRGDKAIFMA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.33, ALogP 3.25, HBA 5, HBD 2, PSA 106.49, QED 0.56
Compound (SMILES): O=C1[C@H](Cc2ccc(OCc3ccccc3)cc2)N(CCC#Cc2ccccc2)C(=O)N1CCN1CCCC1
InChIKey: MWEDDBPDJBHBFP-HKBQPEDESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Compound was tested for inhibition of specific [125I]Tyr11-SRIF binding to human recombinant SST5 (somatostatin) receptor expressed in CHO-K1 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 521.66, ALogP 4.98, HBA 4, HBD 0, PSA 53.09, QED 0.28
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 double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.93, ALogP 4.01, HBA 9, HBD 4, PSA 146.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccsc1
InChIKey: IXWGXMVVDNFFOA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.45, ALogP 4.59, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCc3ccccc32)cc1
InChIKey: PKJHHJMHOFCZLY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.45, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.72
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delta 1 in guinea pig membranes.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.3, ALogP 3.55, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccco1
InChIKey: PINILVXMHHEAFL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 346.39, ALogP 4.12, HBA 3, HBD 1, PSA 62.55, QED 0.78
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delta 1 in guinea pig membranes.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
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 double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.56, ALogP 3.89, HBA 8, HBD 2, PSA 114.74, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCOc3ccccc32)cc1
InChIKey: ANEOJOLPJYSKDP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.45, ALogP 4.68, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: MCHBOLNFGIUCQW-DJESZUOASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 609.72, ALogP 2.07, HBA 7, HBD 5, PSA 185.79, QED 0.18
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: SNHDTEKTHWUSBJ-OXCFDMGDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 580.73, ALogP 3.6, HBA 6, HBD 4, PSA 142.7, QED 0.24
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 polyGAT phosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOc3ccccc32)cc1
InChIKey: OLQZWHBUNRDXBR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.42, ALogP 4.29, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: HYDGBLVZCVRPNL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.52, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.64
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 double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.53, ALogP 3.5, HBA 8, HBD 2, PSA 114.74, QED 0.39
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: GSXPIBHUQALRBD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.57, ALogP 4.94, HBA 4, HBD 2, PSA 81.75, QED 0.55
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 double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 107.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 408.5, ALogP 3.49, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: VBDHAMXHEONACP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 285.34, ALogP 2.86, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: BYZHSZMMUAONJJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 271.32, ALogP 2.47, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cn1cc(C#N)c2ccc(NC(=O)Nc3ccccc3)cc21
InChIKey: DKHWZIZMXRFFLI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 290.33, ALogP 3.69, HBA 3, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
InChIKey: FOGXCBUSKWTDKV-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.34, QED 0.48
Compound (SMILES): O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: RHBGITBPARBDPH-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 13590 nM (pChEMBL 4.869999885559082)
Descriptors: MW 218.21, ALogP 2.07, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): CCCc1cc(OC2CCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BZLTUCWBZRKZHF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 469.6, ALogP 5.83, HBA 6, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: CMBPIMDJJHAVBX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.54, ALogP -0.41, HBA 9, HBD 3, PSA 162.78, QED 0.34
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: QGCOTQUIEYWUEI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 394.48, ALogP 3.48, HBA 7, HBD 2, PSA 105.51, QED 0.51
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1OCC
InChIKey: HXXIBONKYAMLRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 330.43, ALogP 3.2, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): CCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: YMKBSXXJJIRYAG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 134.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(C(=O)OC(C)C)ccc3N2CCC1=O
InChIKey: OBMUUAJZUYBTNJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.37, ALogP 3.25, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: KNXZBQQFZRNCJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.04, ALogP 6.4, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c2ccccc21
InChIKey: XZKOBCVRTHCGDQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 458.52, ALogP 4.89, HBA 5, HBD 1, PSA 95.79, QED 0.43
Compound (SMILES): CCN(CC)CCO
InChIKey: BFSVOASYOCHEOV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 117.19, ALogP 0.32, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIKey: FMHUWDDFCIGSCN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.42, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BLPUOQGPBJPXRL-FNORWQNLSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.3, ALogP 2.44, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Nc1ncc(Cc2cc(Br)c(N)c(Br)c2)c(N)n1
InChIKey: AXRSVXLSIKCXRM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 373.05, ALogP 2.34, HBA 5, HBD 3, PSA 103.84, QED 0.7