lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1
InChIKey: NXCCIJQEAKMFGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.42, ALogP 3.41, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): Cn1cnc2c(NC3CCCC3)ncnc21
InChIKey: LZMRVYPPUVMKOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 217.28, ALogP 1.72, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WTRKSUULNDVNSA-YRCZKMHPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.93, ALogP 4.88, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: OSCQMJZSGJEONT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 604.64, ALogP 7.57, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: VMWQYEAAXYPFCW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 333.45, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: OOATVKPPMTVMQN-HFSMHLIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.45, ALogP 3.89, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCOCC2)c1
InChIKey: DIWISMVJGBGRMV-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.84, ALogP 2.85, HBA 7, HBD 2, PSA 115.01, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
InChIKey: BJWWMAAXHWDCAX-ORYMTKCHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 673.92, ALogP 3.63, HBA 7, HBD 5, PSA 170.35, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCS(=O)(=O)C(C)C)cc1
InChIKey: UPZQIWBZGUFDCQ-ORYMTKCHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.92, ALogP 3.61, HBA 9, HBD 5, PSA 188.81, QED 0.16
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4ccccc4c21)C(C)(C)CCC3(C)C
InChIKey: WJVKVKNDLOYKSA-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonistic activity towards retinoic acid receptor-gamma
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 488.63, ALogP 8.14, HBA 3, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1
InChIKey: IDBKGTFOVFGQBA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-XQTCEJMISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2043.19
Compound (SMILES): O=C(O)CCC(CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIKey: LBHLFPGPEGDCJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.5, ALogP 5.91, HBA 6, HBD 2, PSA 78.63, QED 0.41
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]cn1
InChIKey: XLJLQCXVEZVMCX-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibitory activity against Activated protein C
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 481.99, ALogP 1.47, HBA 6, HBD 2, PSA 115.47, QED 0.53
Compound (SMILES): CC(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: IRQQWCZKCUQNSO-LFIBNONCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 263.34, ALogP 4.3, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: JMAABOIQSWCINN-KRCBVYEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 651.91, ALogP 4.68, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RMNGWAGLIUSESA-PZYJALBSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.8, ALogP 3.27, HBA 7, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: AUNYAGQZDOFZMA-OXCFDMGDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.83, ALogP 3.66, HBA 7, HBD 4, PSA 150.9, QED 0.25
Compound (SMILES): CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FAQKQMALCLBRHM-DZUOILHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 661.87, ALogP 3.21, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): Cn1cncc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIKey: VDMOSQMSSHIXRC-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibitory activity against Activated protein C
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 496.01, ALogP 1.48, HBA 7, HBD 1, PSA 104.61, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: YILJSJKPTKZLAS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 562.8, ALogP 7.43, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
InChIKey: VSHOGRNAHIXNQF-XVYJZYCRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Human cytomegalovirus (HCMV) protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.67, ALogP 2.44, HBA 6, HBD 0, PSA 98.31, QED 0.54
Compound (SMILES): CC(C)(O)COc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KBRHLLDONLJRFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.4, ALogP 3.32, HBA 5, HBD 1, PSA 76.49, QED 0.85
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1
InChIKey: MTTBGOLFCYOWSV-GQCTYLIASA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition constant against binding of [3H]LTB4 to human neutrophils
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 516.55, ALogP 5.93, HBA 6, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
InChIKey: FDWQSLRDIBRKEI-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 490.65, ALogP 3.34, HBA 9, HBD 4, PSA 120.51, QED 0.3
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChIKey: XFZJGFIKQCCLGK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCC1
InChIKey: LHYYBCCLZPVGJL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCS(=O)(=O)C(C)C
InChIKey: ANXBKJHIJWQCHH-DZUOILHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.84, ALogP 2.82, HBA 8, HBD 5, PSA 179.58, QED 0.17
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1)C1CCCCC1
InChIKey: VTPFXLXIVOMHJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.79, ALogP 7.8, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SOAPXKSPJAZNGO-WDSKDSINSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 320.25, ALogP -1.08, HBA 5, HBD 6, PSA 190.33, QED 0.29
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: STRPKSLUAAKNIH-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 6.0
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 631.9, ALogP 4.58, HBA 7, HBD 4, PSA 120.36, QED 0.17
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: OAXIYDWDKICQCU-PVHODMMVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 572.66, ALogP 2.76, HBA 6, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Compound was evaluated for in vitro binding affinity to cyclophilin A (CyP-A)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1202.63
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: JUWFFFGTHLQORF-DFQSSKMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 296.46, ALogP 3.74, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIKey: SYZSSLLFRVDRHL-QPJJXVBHSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonistic activity against human polymorphonuclear (PMN) LTB4 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.56, ALogP 5.9, HBA 5, HBD 2, PSA 110.13, QED 0.21
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(N)cc13
InChIKey: CYPHSPITDGFDMD-USXIJHARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.39, ALogP 2.96, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: XDJHCLNLKWGZCM-IAOVAPTHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 393.48, ALogP 1.27, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: PGWQPFWCLKSUIC-DYEKYZERSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.45, ALogP -0.93, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O
InChIKey: PHOQCAGAUFCYHO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 297.31, ALogP 2.16, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-QEGGNFSNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: The inhibitory concentration value was measured on Human cathepsin D at 31000 nM
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1
InChIKey: GZGGYQMNFMHDFI-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor in guinea pig brain membranes; using 2 nM [3H]DPDPE as radioligand
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIKey: ZCILPXHVBKEIQK-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 359.81, ALogP 3.29, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIKey: JYAXIESQUNGIMN-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DBBZYJFNVAEBCZ-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 6.0
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 632.88, ALogP 5.01, HBA 7, HBD 3, PSA 117.56, QED 0.18
Compound (SMILES): CCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: RNEYLZROBLYYGT-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 6.0
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 618.86, ALogP 4.62, HBA 7, HBD 3, PSA 117.56, QED 0.21
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1
InChIKey: HELCSESNNDZLFM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.29, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YSTAPDGDOHWKQR-CEWLAPEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 311.47, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NLBUEDSBXVNAPB-DFQSSKMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: WBDPSYDYYOULLK-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.52, ALogP 4.48, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: VVNAQHKXBHSZIX-WIPVZAJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration that was able to generate 50% maximal intracellular cAMP in L-cells transfected with Melanocortin 3 receptor
Measurement: EC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 982.12, ALogP -2.42, HBA 11, HBD 13, PSA 384.76, QED 0.04
Compound (SMILES): COc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: WTMMMHOYGFOJHB-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 327.34, ALogP 2.17, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: MAMDBBMJAYDZQJ-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 377.49, ALogP 2.84, HBA 4, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: JBRIUIQTRLLQOW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.39, ALogP 3.59, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIKey: VXONTEUOQXFJJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CZOWYKOQKWYITK-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.45, ALogP 3.3, HBA 3, HBD 3, PSA 99.26, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: VOXWQNPTPTZQPX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HXKMQQLYEGWJQB-CEWLAPEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 310.49, ALogP 4.13, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: NOAOFLQCVXNJPA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: YWCLDDLVLSQGSZ-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.91, HBA 4, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)CC1
InChIKey: ZCUPJNMFZQFHTK-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.4, ALogP 3.43, HBA 7, HBD 2, PSA 113.14, QED 0.46
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-YBSJPFSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1095.28
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CQOQDQWUFQDJMK-SSTWWWIQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: GYDJEQRTZSCIOI-LJGSYFOKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasma N-terminal truncated Lys-plasminogen K1 domain by surface plasmon resonance analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 157.21, ALogP 0.84, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
InChIKey: AQCHWTWZEMGIFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.84, ALogP 2.71, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: QWAVSGXBYFASKZ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.4, ALogP 3.88, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: USEJKZYMWYHGSP-KSZLIROESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.5, ALogP 1.42, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): CC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: AGVMNDNGYZQEGL-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 6.0
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 604.83, ALogP 4.23, HBA 7, HBD 3, PSA 117.56, QED 0.23
Compound (SMILES): COCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
InChIKey: FLKKPAAZPZQROZ-JVNIQAMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 6.0
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.8, ALogP 3.84, HBA 7, HBD 3, PSA 117.56, QED 0.25
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-KMDXXIMOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: PJIBKQJSMPMZCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.26, ALogP 1.9, HBA 4, HBD 1, PSA 76.37, QED 0.5
Compound (SMILES): Cc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: JYLPIBSWJJHZMO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIKey: CQKYZZBUZNFHBT-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1)CC(=O)C(=O)O
InChIKey: FOSFBOADBRDSKM-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.75, ALogP 2.82, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2N2CCCC12
InChIKey: GWPNDQCLPKQEPD-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 2483 nM (pChEMBL 5.605000019073486)
Descriptors: MW 188.23, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: KQXVERRYBYGQJZ-WRPDIKACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 656.87, ALogP 2.52, HBA 8, HBD 7, PSA 191.69, QED 0.13
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C
InChIKey: GCPIUJCDMVUVPY-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the ferret plasma renin
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 786.11, ALogP 4.67, HBA 9, HBD 4, PSA 141.7, QED 0.09
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C
InChIKey: YVBYQUBEKLSQSW-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the ferret plasma renin
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 767.07, ALogP 5.24, HBA 9, HBD 4, PSA 147.05, QED 0.08
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIKey: HGFLDVQTDYSNRS-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 351.4, ALogP 3.52, HBA 5, HBD 2, PSA 70, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-OBNAOPLASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration that was able to generate 50% maximal intracellular cAMP in L-cells transfected with Melanocortin 3 receptor
Measurement: EC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1095.28
Compound (SMILES): CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C
InChIKey: WPKKEQCPXUTCDZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.25, ALogP 1.49, HBA 5, HBD 1, PSA 85.46, QED 0.63
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1
InChIKey: BXCQAEHFWJFGAT-YVLHZVERSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 385.85, ALogP 4.18, HBA 5, HBD 2, PSA 70, QED 0.76
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1
InChIKey: GOWOIXBMOFKIQJ-YVLHZVERSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 430.48, ALogP 2.17, HBA 7, HBD 3, PSA 130.16, QED 0.64
Compound (SMILES): CC(C)Nc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: LPEJWKTWRFIRAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.35, ALogP 2.95, HBA 5, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: QAANZVLFRHSOOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.02, ALogP 5.55, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: GAVMVZGYWKPDIT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 278.38, ALogP 2.97, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): CC(C)c1cccc(=O)c(O)c1
InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
InChIKey: GGXKWVWZWMLJEH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.34, ALogP 0.54, HBA 9, HBD 1, PSA 122.22, QED 0.73
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(Cl)ccc1O
InChIKey: AJSKEIYPIXTFDQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.74, ALogP 3.62, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: QJPPEMXOOWNICQ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 336.44, ALogP 2.75, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: XSKHBVUTYWENGE-VPJFHMJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for kappa opioid receptor mediated agonistic effect in electrically stimulated guinea-pig ileum
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C(=O)N/N=C/c1ccccc1O
InChIKey: PUMOTLVCXKMSQH-BEQMOXJMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentration of buffer
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 0.7, HBA 6, HBD 4, PSA 123.38, QED 0.37
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: JZKZQHCZPOYVJT-GPBMLUTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for kappa opioid receptor mediated agonistic effect in electrically stimulated guinea-pig ileum
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 486.61, ALogP 3.46, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: QYZPDCGWIJYZMN-ZBFHGGJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 379.46, ALogP 1.03, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIKey: HBNPJJILLOYFJU-VMPREFPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: RPKXTHDVAPAPMQ-VPJFHMJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for kappa opioid receptor mediated agonistic effect in electrically stimulated guinea-pig ileum
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(NC)n1
InChIKey: PTFNKZLSFWJYFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.38, ALogP 1.55, HBA 6, HBD 4, PSA 109.14, QED 0.62
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: JELFWSXQTXRMAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XUWLAGNFLUARAN-CHQNGUEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of opioid receptor kappa
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 691.87, ALogP 3.11, HBA 7, HBD 6, PSA 177.17, QED 0.11
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-MNOVXSKESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1
InChIKey: NXCCIJQEAKMFGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range: 58-110
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.42, ALogP 3.41, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): Cn1cnc2c(NC3CCCC3)ncnc21
InChIKey: LZMRVYPPUVMKOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 217.28, ALogP 1.72, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: VMWQYEAAXYPFCW-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.45, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: OOATVKPPMTVMQN-HFSMHLIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 325.45, ALogP 3.89, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4ccccc4c21)C(C)(C)CCC3(C)C
InChIKey: WJVKVKNDLOYKSA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonistic activity towards retinoid X receptor-alpha
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.63, ALogP 8.14, HBA 3, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): O=C(O)CCC(CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIKey: LBHLFPGPEGDCJG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.5, ALogP 5.91, HBA 6, HBD 2, PSA 78.63, QED 0.41