lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(N)CN(CC)CC
InChIKey: UOERQNNPROAOGM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: P47713
Assay: Effect on cytosolic Phospholipase A2 (PLA2) activity at a concentration of 100 uM
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.59, ALogP 5.75, HBA 2, HBD 1, PSA 29.26, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)CCCCCC2)cc1
InChIKey: CBUXLBQVPVOWAL-PGXHHHFUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 544.82, ALogP 7.56, HBA 3, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2Cl)CC1
InChIKey: VJYZIBSNSBDTJT-PWCSJVSDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 501.5, ALogP 6.01, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-BZORQXCASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCCCC(O)C#CC#CCCCCCCCCCC(=O)O
InChIKey: KIWKTEZCENBYJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.47, ALogP 4.53, HBA 2, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(NCc2ccc3nnnc(O)c3c2)cc1)C(=O)O
InChIKey: YKORUANEKZOBMT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was tested for the inhibition of recombinant mouse thymidylate synthase, competitive with 5,10-methylenetetrahydrofolate as variable substrate
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.4, ALogP 1.39, HBA 8, HBD 5, PSA 174.63, QED 0.34
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4ncccc4c3)CCc3ccccc32)c1
InChIKey: ZGHQNIGNYBQLJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 536.64, ALogP 5.43, HBA 4, HBD 4, PSA 115.46, QED 0.26
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(Cl)c2)c2c(n1)CCCC2
InChIKey: KDRYYKNFANUHTJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.95, ALogP 5.6, HBA 5, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(=O)OC)c2)c2c(n1)CCCC2
InChIKey: RAWVDPIMDSZLII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.55, ALogP 4.74, HBA 7, HBD 1, PSA 102.88, QED 0.39
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: OQFHJKZVOALSPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 280.37, ALogP 4.52, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCC1=CCOC1=O
InChIKey: FHQSDRHZGCMBKG-NYZIJIBMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 332.44, ALogP 4.11, HBA 3, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC/C(=C/CO)CO
InChIKey: ZNVMCCVYWCQYIP-RFUBUBKESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.5, ALogP 3.63, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(COC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: PMTBQEIRGLCIDO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 500.6, ALogP 5.56, HBA 4, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KLFQGGGSRXYUFY-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 632.87, ALogP 3.04, HBA 7, HBD 5, PSA 148.07, QED 0.2
Compound (SMILES): O=C(N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O)OCc1ccccc1
InChIKey: MUWWGBUXCFRNCO-RTWAWAEBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 488.59, ALogP 1.5, HBA 6, HBD 4, PSA 137.07, QED 0.39
Compound (SMILES): CCCCCC(O)/C=C/C=C\CCCCCCCCCC(=O)O
InChIKey: ZTRWPEHMGCHTIT-QWAPPMFBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 324.51, ALogP 5.64, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2F)c2c(n1)CCCC2
InChIKey: IFOUVXQJTBIQQW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane preparation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.5, ALogP 5.09, HBA 5, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): CCc1cccc(C(=O)C(F)(F)F)c1
InChIKey: PJSYSOFHIVILHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 202.18, ALogP 2.99, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(O)cc3)CCc3ccccc32)c1
InChIKey: ARTQOMSJVZBAAA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.59, ALogP 4.59, HBA 4, HBD 5, PSA 122.8, QED 0.32
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4[nH]ncc4c3)CCc3ccccc32)c1
InChIKey: BRLBNIBPJJVSFE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 525.61, ALogP 4.76, HBA 4, HBD 5, PSA 131.25, QED 0.25
Compound (SMILES): CC(C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIKey: XAZQUPBUJONHAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 230.23, ALogP 3.73, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
InChIKey: RFDMNXDDRXVJTM-RQUSPXKASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.38, ALogP 2.62, HBA 7, HBD 1, PSA 83.45, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2cccc(C(=O)O)n2)s1
InChIKey: AQULIWLSIITFDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 329.32, ALogP -0.47, HBA 8, HBD 3, PSA 165.23, QED 0.63
Compound (SMILES): Oc1ccc(CC(O)CN2CCC(c3ccccc3)CC2)cc1
InChIKey: NJHGLBCRCUUJMU-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 311.43, ALogP 3.18, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(F)cccc1F
InChIKey: NOTKLKJXCAFWQI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.3, ALogP 1.92, HBA 5, HBD 0, PSA 80.75, QED 0.79
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(/N=C(/Nc3ccc(O)cc3)NC(C)C)CCc3ccccc32)c1
InChIKey: FYLKZXUMEHRUQK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 542.68, ALogP 5.24, HBA 4, HBD 5, PSA 118.09, QED 0.16
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(/N=C(\NCCO)Nc3ccc(O)cc3)CCc3ccccc32)c1
InChIKey: KKLCIAAEXXUPDX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 544.66, ALogP 3.82, HBA 5, HBD 6, PSA 138.32, QED 0.14
Compound (SMILES): COc1cc(C(=O)O)cc(O)c1OC
InChIKey: WFIBQVFJXGQICQ-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: ABNXKGFLZFSILK-MOPGFXCFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2C)c1
InChIKey: WCHAXXSYDDEDIK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.97, ALogP 6.04, HBA 6, HBD 1, PSA 88.73, QED 0.35
Compound (SMILES): CCc1cc(OCc2ccc(-c3c(C)cccc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: SXMYUTJKMODSLV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane preparation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.54, ALogP 5.26, HBA 5, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccc(Cl)cc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: MOVBBJNZSSHGBF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane preparation
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.95, ALogP 5.6, HBA 5, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccc(OC)cc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: IESGAEKHJLQYRM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.54, ALogP 4.96, HBA 6, HBD 1, PSA 85.81, QED 0.44
Compound (SMILES): C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CCOC1=O
InChIKey: WTKBZJAWPZXKJU-MSLCQOBGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.47, ALogP 4.2, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(F)cc3)CCc3ccccc32)c1
InChIKey: BRCLFLLOHDAGCV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.58, ALogP 5.03, HBA 3, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: FIJOQRLYVALYIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 364.32, ALogP 5.92, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CC(=O)OC1
InChIKey: MHAKMDGRIRPMBD-MSLCQOBGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.47, ALogP 4.2, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-BLLLJJGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: NBBYAAZSMXQCCA-YQYNSTMXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 509.13, ALogP 6.53, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: VBIXDXJWAIXPGZ-VNDOHOEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 612.79, ALogP 2.37, HBA 7, HBD 5, PSA 148.07, QED 0.22
Compound (SMILES): CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: MYZXJNWXVKFNPD-GRSYGWAWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.7, ALogP 0.7, HBA 7, HBD 5, PSA 148.07, QED 0.25
Compound (SMILES): O=C1N/C(=C\C2CC2)C(O)=C1c1ccccc1
InChIKey: KHVGGZXKDMOBFO-FLIBITNWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding affinity of [3H]L-689,560 to the strychnine insensitive glycine site on rat brain membranes
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 227.26, ALogP 2.38, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCC/C=C1\NC(=O)C(c2ccccc2)=C1O
InChIKey: GFPAFIYZDRKICP-LUAWRHEFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding affinity of [3H]L-689,560 to the strychnine insensitive glycine site on rat brain membranes
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.28, ALogP 2.77, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2cccc(C(=O)O)n2)cc1Cl
InChIKey: GHLLKKRFLKIVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.84, ALogP -0.02, HBA 7, HBD 4, PSA 199.61, QED 0.5
Compound (SMILES): O=C1N/C(=C\c2ccccc2)C(O)=C1c1ccccc1
InChIKey: YQRTZCYKTDWBNB-KAMYIIQDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding affinity of [3H]L-689,560 to the strychnine insensitive glycine site on rat brain membranes
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 263.3, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2cccc(C(=O)O)n2)c(Cl)c1Cl
InChIKey: IVKDUEUEOMQWRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 469.28, ALogP 0.63, HBA 7, HBD 4, PSA 199.61, QED 0.49
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC(C)CN(C)C)c1
InChIKey: WEEUWUZODZRUKJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.93, ALogP 5.45, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CC(C)COC(=O)N[C@@H](CNC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O
InChIKey: AFJXMMWPBLETCO-OLTNBQRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.55, ALogP 1.12, HBA 8, HBD 4, PSA 147.47, QED 0.43
Compound (SMILES): CCCCCC(O)/C=C\C=C\CCCCCCCCCC(=O)O
InChIKey: ZTRWPEHMGCHTIT-YSNXYNCHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 324.51, ALogP 5.64, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): C=C1CCC2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O
InChIKey: WKKBRRFSRMDTJB-RMGPQRKISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.46, ALogP 4.02, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): C=C1CCC2[C@@](C)(COC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O
InChIKey: RZMSHTBTEYFWPQ-MWBYQJBMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 332.48, ALogP 4.68, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C1CCCCC1
InChIKey: NFBYLUZQHQHEEX-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.73, ALogP 7.23, HBA 2, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCC(=O)O[C@@H]2CCC1=CC(=O)OC1
InChIKey: FBFPQIUVRUBIRS-CDMHRBFFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.44, ALogP 2.94, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)CCCC2)cc1
InChIKey: HSLBNURTOUIFTB-TZSNOKOGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.77, ALogP 6.78, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): COc1cc2cc(-c3ccncc3)cnc2cc1OC
InChIKey: GDUOSVIOUNAARR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21
InChIKey: JCAIYNMCEMWPAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 301.14, ALogP 0.84, HBA 5, HBD 1, PSA 72.68, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(Cl)c1
InChIKey: RHIQZEGCJJGTHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.76, ALogP 1.33, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccncc3)CCc3ccccc32)c1
InChIKey: PTTHQFBQRHNZAR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.58, ALogP 4.28, HBA 4, HBD 4, PSA 115.46, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCC1
InChIKey: HTWGECPQHCRGFE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 409.38, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3c(C(F)(F)F)cccc3C(F)(F)F)[C@@]2(C)CCC1=O
InChIKey: NHMZOHFSSLVUJN-SVOZXSLJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.56, ALogP 6.97, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3c(C(C)(C)C)cccc3C(F)(F)F)[C@@]2(C)CCC1=O
InChIKey: ZRKMLXOVZYKUKU-GGBBMWFCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 530.68, ALogP 7.25, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): C=CCc1ccc(OC)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: GDCJELDNRAWYTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 294.39, ALogP 4.83, HBA 2, HBD 0, PSA 18.46, QED 0.68
Compound (SMILES): O=C(OCN1C(=O)c2c(-c3ccccc3)cccc2S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: BTUHXZPSAJIQGL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.31, ALogP 4.62, HBA 5, HBD 0, PSA 80.75, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)CCCCC2)cc1
InChIKey: ZDUXGHLKBYRGNA-FDCCBWRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.8, ALogP 7.17, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): COc1ccc2ncc(-c3ccncc3)c(C)c2c1
InChIKey: TVSJBGWRKQNXBN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.61, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Clc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: WMECTFBVYBAOOF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): COc1cc2ncc(-c3ccncc3)cc2c(OC)c1OC
InChIKey: FQVDOOFEQQAHPX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.33, ALogP 3.32, HBA 5, HBD 0, PSA 53.47, QED 0.74
Compound (SMILES): NC(C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Ability to inhibit mGluR1-alpha-mediated PI (phospho inositol) hydrolysis was determined at BHK cells at 100 Micro M Concentration
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): NC(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: VTMJKPGFERYGJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Ability to inhibit mGluR1-alpha-mediated PI (phospho inositol) hydrolysis was determined at BHK cells at 100 Micro M Concentration
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 195.17, ALogP 0.47, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): CCCCc1c(O)noc1C[C@H](N)C(=O)O
InChIKey: LQDSYQNNYIFHKU-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 228.25, ALogP 0.68, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR alpha
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR alpha
Measurement: EC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: FYNUGOGVAZDOBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 556.21, ALogP 5.14, HBA 4, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)OCCO4)CCc3ccccc32)c1
InChIKey: MEJPGFAFBJSSIT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 543.62, ALogP 4.66, HBA 5, HBD 4, PSA 121.03, QED 0.36
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)OCO4)CCc3ccccc32)c1
InChIKey: LQYXGNMVVJSKSB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 529.6, ALogP 4.61, HBA 5, HBD 4, PSA 121.03, QED 0.37
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3cc(F)cc(F)c3)CCc3ccccc32)c1
InChIKey: HTAJQXAHLRIUPX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.57, ALogP 5.16, HBA 3, HBD 4, PSA 102.57, QED 0.36
Compound (SMILES): Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: LRMDXTVKVHKWEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): CCCc1ccc(O)c(-c2ccc(O)c(CCC)c2)c1
InChIKey: PJBHWFHBOPMXAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.37, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Cc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: QBOBHZRGKZVCMG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.24, ALogP 3.26, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): CN1CCCC(COc2c(-c3ccccc3)c(O)nc3cc(Cl)ccc23)C1
InChIKey: DEZVXDCJNPESKD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.89, ALogP 4.98, HBA 4, HBD 1, PSA 45.59, QED 0.69
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(I)cc1C(=O)O)Nc1ccc(I)cc1C(=O)O
InChIKey: JXLXRTSVLZGABV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 636.18, ALogP 4.43, HBA 4, HBD 4, PSA 132.8, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GQKLQWSZCUFPAB-GRSYGWAWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.74, ALogP 1.43, HBA 7, HBD 5, PSA 148.07, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: YNGVVKLGMYKKKA-VNDOHOEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 612.79, ALogP 2.37, HBA 7, HBD 5, PSA 148.07, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCCCC(=O)Nc2ccc(NC(C)=O)cc2C(=O)O)c(C(=O)O)c1
InChIKey: JBGDRCSZUVDZBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of HIV-1 reverse transcriptase using rC.dG and [3H]dGTP as substrates at 100 ug/ml
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.49, ALogP 3.14, HBA 6, HBD 6, PSA 191, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: FMCFADVMOZGQKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of HIV-1 reverse transcriptase using rC.dG and [3H]dGTP as substrates at 100 ug/mL
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 570.23, ALogP 5.53, HBA 4, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: TYRGTVIXSPWJHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 542.18, ALogP 4.75, HBA 4, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCN2)c1
InChIKey: CHQBMOWBXUMZQU-MRXNPFEDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.92, ALogP 5.31, HBA 6, HBD 2, PSA 97.52, QED 0.4
Compound (SMILES): CCN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: JHFSXSQRPYGVML-WXKMRPJQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 605.65, ALogP 6.33, HBA 4, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1
InChIKey: SCTCPNNBVHLGJR-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.7, ALogP 6.99, HBA 2, HBD 4, PSA 86.02, QED 0.27
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1C(=O)O
InChIKey: JVSZLRWEDCMENT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 528.15, ALogP 4.36, HBA 4, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): CN1CCCCC(Oc2c(-c3ccccc3)c(O)nc3cc(Cl)ccc23)C1
InChIKey: ODMOLJWKVJDESM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 382.89, ALogP 5.12, HBA 4, HBD 1, PSA 45.59, QED 0.68
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: AYCLEFWSNCDGRW-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.7, ALogP 6.84, HBA 2, HBD 4, PSA 86.02, QED 0.26
Compound (SMILES): CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: IDXYOZNTCOWYTI-VNDOHOEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 628.79, ALogP 2.5, HBA 8, HBD 5, PSA 157.3, QED 0.2
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N(C)C(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: FGRMBSZVMILWFP-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 516.73, ALogP 7.19, HBA 2, HBD 3, PSA 77.23, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCCN2C)c1
InChIKey: WCHAXXSYDDEDIK-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.97, ALogP 6.04, HBA 6, HBD 1, PSA 88.73, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: IXZTVVBIBRTWRH-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.94, ALogP 5.7, HBA 6, HBD 2, PSA 97.52, QED 0.37
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NS(=O)(=O)c3ccccc3)CCc3ccccc32)c1
InChIKey: OXOKLHYYXDZNOV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.63, ALogP 4.04, HBA 4, HBD 3, PSA 107.61, QED 0.45
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WZBKGWBHAPBSBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 194.19, ALogP -0.73, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): CCN(C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: QRKZYCYHPYJAHM-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP 7.32, HBA 4, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIKey: WYIGXCYBDSWIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): O=S(=O)(NC[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: HIMMHTUVMHCSMF-FKZKSYQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.6, ALogP 5.6, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): CC(C)NC(=O)Cc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: GNWMRGVKLOQRPP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.6, ALogP 4.42, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCCC2CCCCN2)c1
InChIKey: ODCGRDVGQOHFAB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.97, ALogP 6.09, HBA 6, HBD 2, PSA 97.52, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCCN2)c1
InChIKey: GZWHNYKBUBPTSV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 469.97, ALogP 6.09, HBA 6, HBD 2, PSA 97.52, QED 0.33
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CCCNC2)c1
InChIKey: XXHARMJRPKABJU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.92, ALogP 5.26, HBA 4, HBD 2, PSA 54.38, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CCCN(C)C2)c1
InChIKey: NBJRZSKBRVEFLB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.95, ALogP 5.6, HBA 4, HBD 1, PSA 45.59, QED 0.61
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(CNC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: PZFSUXKUZDNNGH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 499.62, ALogP 5.13, HBA 3, HBD 4, PSA 102.57, QED 0.36
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(OC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: AYSJIAXODNEOQL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 486.57, ALogP 5.31, HBA 4, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Oc3ccccc3)CCc3ccccc32)c1
InChIKey: TWFLDGQXHBUTCU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.57, ALogP 4.85, HBA 4, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CSc1ccc(NC(=O)CCCCC(=O)Nc2ccc(SC)cc2C(=O)O)c(C(=O)O)c1
InChIKey: YCVKJHWZLCIHFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 476.58, ALogP 4.66, HBA 6, HBD 4, PSA 132.8, QED 0.27