lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCSc1nccnc1C1CN2CCC1CC2
InChIKey: SKDLQXRLZCZVIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 305.49, ALogP 3.96, HBA 4, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): CCCCSc1nccnc1C1CN2CCC1CC2
InChIKey: XUTVZEFLAKJGLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 277.44, ALogP 3.18, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): CCCCCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: FTWYARWUDHSOHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 303.45, ALogP 3.64, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CC1CC(NCCCCc2ccccc2)C(O)C(O)C1O
InChIKey: JAASDXALHMJLBB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.41, ALogP 1.09, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: QFMKANIDVYDNPI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.57, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: ZVMIBRXPFVHASQ-BATLZEKGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 575.65, ALogP -2.01, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): CC(COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRNZBMDVSSPQJI-BTBIENRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.87, ALogP 0.97, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): Cc1c(Cn2ccnc2)c2ccccc2n1/C=C/C(=O)O
InChIKey: QASPWPGLPCVFCS-SOFGYWHQSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 2.75, HBA 4, HBD 1, PSA 60.05, QED 0.75
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2cc(Br)ccc21
InChIKey: VGAGUWZSTXVJNP-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.2, ALogP 3.12, HBA 4, HBD 1, PSA 60.05, QED 0.77
Compound (SMILES): CN(C)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: HOMYPBUWCGCCFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.33, ALogP 4.32, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCCCCCCCCCCCN[C@H]1CC(C)[C@@H](O)C(O)[C@@H]1O
InChIKey: LNUHXWUNGPBNKQ-OLOUCDKRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.53, ALogP 2.99, HBA 4, HBD 4, PSA 72.72, QED 0.42
Compound (SMILES): CCCCCCCCN[C@H]1CC(C)[C@@H](O)C(O)[C@@H]1O
InChIKey: LKPDQDJZDVIQEG-VSSFCTHRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): CC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C(O)C(O)C1O
InChIKey: NVDKVGZFKMDMHD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 485.5, ALogP 2.65, HBA 7, HBD 4, PSA 128.02, QED 0.27
Compound (SMILES): CN1C(=O)N2CCN=C2c2c1nc(-c1ccccc1)n2C
InChIKey: SCMCZOOFPVEYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 281.32, ALogP 1.72, HBA 4, HBD 0, PSA 53.73, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)nc2c1C1=NCCN1C(=O)N2
InChIKey: NJTWDMAAWUBSLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 267.29, ALogP 1.69, HBA 4, HBD 1, PSA 62.52, QED 0.85
Compound (SMILES): CCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VAHBSYHWRRVRNN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.52, ALogP 2.32, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LKVFZCXXFXGYDC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.5, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(N)=O
InChIKey: YLELJBQQWFIURX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.44, ALogP 1.28, HBA 5, HBD 3, PSA 127.59, QED 0.53
Compound (SMILES): CCCCCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XWOZOGJBOODUJU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.71, ALogP 5.05, HBA 5, HBD 3, PSA 113.6, QED 0.18
Compound (SMILES): CCCc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: GZNOOYRMMQBBTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.89, ALogP 4.55, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)=C(O)O1
InChIKey: JNITXAZPXYQJBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.69, ALogP 6.91, HBA 5, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): CCCCCCOc1nccnc1[C@H]1CN2CCC1C2
InChIKey: NFWZXXINCSENSK-KZUDCZAMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 275.4, ALogP 2.85, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCOc1nccnc1[C@@H]1CN2CCC1C2
InChIKey: NFWZXXINCSENSK-ARLHGKGLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.4, ALogP 2.85, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HWYCFZUSOBOBIN-AQJXLSMYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFF1 receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1081.29
Compound (SMILES): CCCCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: QOGWZNSUODQRIH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.47, ALogP 2.21, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: YYMYDMNJOINLFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 374.89, ALogP 4.72, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: XPKLFHUWSLTEEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.81, ALogP 4.49, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of Hepatitis C virus NS3/NS4A protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: LSRHLQQHYODVDV-FNMDYEDDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1048.11
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)cnc2C(=O)c2ccccc2)cc1
InChIKey: APIVYOPADRVVPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.31, HBA 5, HBD 0, PSA 69.03, QED 0.45
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
InChIKey: YQQXZFGMNDTHMS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.51, ALogP 2.18, HBA 5, HBD 2, PSA 101.57, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: WZFJXIKSGKCGRW-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-107260 binding to purified GPIIb/IIIa of human platelets
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 605.7, ALogP -4.19, HBA 10, HBD 8, PSA 281.5, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21
InChIKey: FWUZRFHZKYRBHJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Baculovirus-Expressed hPR-A
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.34, ALogP 5.01, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: NBKWLHXOEANVKP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 245.36, ALogP 0.65, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): O=C(O)Cn1cc(Cn2ccnc2)c2ccccc21
InChIKey: GYCRCGZCBFOLFS-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.28, ALogP 1.97, HBA 4, HBD 1, PSA 60.05, QED 0.77
Compound (SMILES): CCn1cc(Cn2ccnc2)c2ccccc21
InChIKey: KIIFZBAPVHIJQJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 225.29, ALogP 2.91, HBA 3, HBD 0, PSA 22.75, QED 0.67
Compound (SMILES): CCCCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: LHGYIMYBLIFNAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 275.4, ALogP 3.15, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(Cl)nc2)cc1
InChIKey: XOOYTUZPZGWGDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.23, ALogP 2.89, HBA 5, HBD 1, PSA 90.87, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccc(F)c3)cc21
InChIKey: CHYOXMTWROVBDX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Baculovirus-Expressed hPR-A
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 267.35, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: POQODJWQWWICOY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 292.36, ALogP 4.97, HBA 2, HBD 1, PSA 35.82, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: IPWKDRARRODXMU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 3.43, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: PDEIPQPDODOWPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Baculovirus-Expressed hPR-A
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 274.37, ALogP 4.83, HBA 2, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: PLPNZJVLQVYLAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 261.37, ALogP 2.46, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
InChIKey: YEQAIABTGKYTAZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.51, ALogP 2.74, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
InChIKey: RUTWUYYXKRJIPS-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.5, ALogP 3.63, HBA 7, HBD 1, PSA 78.91, QED 0.48
Compound (SMILES): COCCOCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: XLTDZXPZKLZLBS-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.47, ALogP 3.37, HBA 7, HBD 1, PSA 92.9, QED 0.49
Compound (SMILES): CN(c1ccccc1)c1ncnc2ccccc12
InChIKey: VCLXUEIYTZFLMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.29, ALogP 3.4, HBA 3, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): c1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: YKOSADJQCBRMRR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 249.32, ALogP 3.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CN)c3)o1)C(C)(C)CCC2(C)C
InChIKey: IITMTTOUZXSGIP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.62, ALogP 5.92, HBA 3, HBD 2, PSA 68.26, QED 0.5
Compound (SMILES): CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
InChIKey: YKHIXAGPCBUIAJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.53, ALogP 3.13, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): CCCCCCOc1nccnc1[C@H]1CN2CCCC1C2
InChIKey: UNWLHKNSDBYWHQ-LOACHALJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCOc1nccnc1[C@@H]1CN2CCCC1C2
InChIKey: UNWLHKNSDBYWHQ-YSSOQSIOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCOc1nccnc1C1=CCCCN(C)C1
InChIKey: TUMPMMHAUWRONL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.42, ALogP 3.54, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1
InChIKey: JCVCIRVPONCYLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.62, ALogP 4.81, HBA 7, HBD 2, PSA 110.52, QED 0.5
Compound (SMILES): c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
InChIKey: HZWVJPDDZQOYGA-QUTRQNJUSA-P
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 494.64, ALogP 6.2, HBA 2, HBD 2, PSA 31.82, QED 0.25
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(C(=O)NN)CCC[C@@]23C)C1
InChIKey: AURNZDRKZMLHPN-BDAJPOSXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 316.49, ALogP 4.11, HBA 2, HBD 2, PSA 55.12, QED 0.35
Compound (SMILES): CCCCCCOc1nccnc1C1=CCCCNC1
InChIKey: AJSWSVJGFNDUGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.4, ALogP 3.2, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VVKYIUFJEDANQO-VJANTYMQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR1 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.65, ALogP -2.76, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VLHHFIURJMMQSU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.62, ALogP 3.54, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: FIHZVQIBDOOOHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 275.4, ALogP 2.85, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): [I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: QEMMYKBLSDOLQV-FEENBBHLSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 426.61, ALogP 5.45, HBA 2, HBD 2, PSA 31.82, QED 0.37
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4cccs4)cc3)cncc2s1
InChIKey: ZTSYXRFUSHSYMD-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.47, ALogP 5.18, HBA 5, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: HTOZHWWXFWCYGA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.37, ALogP 3.15, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: PLJNYURYMQTAIF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.38, ALogP 3.36, HBA 6, HBD 1, PSA 91.51, QED 0.72
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: JSIMTCMZPRKMBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.67, ALogP 5.45, HBA 7, HBD 2, PSA 110.52, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: OMRMJPJSXPRGHA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 529.64, ALogP 3.94, HBA 5, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CC(C)CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: SEANAGCTCGCPQM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.62, ALogP 3.4, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: UFTYIKMLGCMHID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.84, ALogP 3.38, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): COc1cc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)ccc1F
InChIKey: KKSVTGPVQOIRKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(N)cc3)cncc2s1
InChIKey: BFDUIWWBUSVVMR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 285.33, ALogP 2.77, HBA 5, HBD 2, PSA 91.23, QED 0.72
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC
InChIKey: VZPAOLJPGFQEEK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.52, ALogP 2.32, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: ZFPOIPOXORZJQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.25, ALogP 3.84, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: YJVDVVFPGPAHQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.27, ALogP 3.5, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCNCC2)cc1
InChIKey: PXSDSRKJCWOYNE-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.5, ALogP 0.26, HBA 6, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): CCCOc1nccnc1C1CN2CCC1CC2
InChIKey: OMUAJMMRMCPDBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 247.34, ALogP 2.07, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CCOc1nccnc1C1CN2CCC1CC2
InChIKey: SBNIHWJIEHWPJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 233.31, ALogP 1.68, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1
InChIKey: HIWXBVVIOFUFNV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 300.34, ALogP 2.68, HBA 5, HBD 2, PSA 85.44, QED 0.78
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CZKPOZZJODAYPZ-LROMGURASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 831.98, ALogP -1.84, HBA 11, HBD 11, PSA 323.89, QED 0.05
Compound (SMILES): CCCCCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: QOXPHJBVQZXAIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 4.81, HBA 4, HBD 0, PSA 51.96, QED 0.55
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: KYXDNECMRLFQMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ODXQFEWQSHNQNI-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human non-glycosylated PAI1 using tissue type plasminogen activator substrate by direct chromogenic assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CN[C@@H](Cc1ccccc1)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: NIHBDCADKSUQLK-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Tested for binding affinity towards monkey gonadotropin releasing hormone receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.56, ALogP 4.29, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1
InChIKey: DKSHLNJLLVFRRA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.37, ALogP 2.94, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: HSCSARKJCAZJSX-WUJZJPHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 525.64, ALogP -2.35, HBA 7, HBD 9, PSA 239.61, QED 0.08
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NC(=O)OCc2ccccc2)C1O
InChIKey: GIYGXCZBMRFGDH-TYZCMFQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 604.67, ALogP 0.56, HBA 8, HBD 7, PSA 211.86, QED 0.12
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COC)cc3)cncc2s1
InChIKey: GXYJXZGVXBXDEB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.39, ALogP 3.59, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(C(=O)NO)c1
InChIKey: FARMEEAGJWMFSZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 613.69, ALogP 5.37, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCC(C)C
InChIKey: LQJQAXVNUYULLT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.46, ALogP 1.81, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): CCCCCC1(CCCCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: QDGVMIHYRQXDIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.72, ALogP 6.37, HBA 7, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): CCC(C1=C(O)OC(CC(C)C)(CC(C)C)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: NENARFOUQNGAMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.67, ALogP 5.3, HBA 7, HBD 2, PSA 110.52, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: NTJUKOBMYGBALR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.69, ALogP 4.15, HBA 4, HBD 1, PSA 77.98, QED 0.71
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SWGSPVCVQPOXFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.85, ALogP 3.24, HBA 5, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: PQBNBLCBOHIBFG-ZZXKWVIFSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.46, ALogP 1.67, HBA 7, HBD 4, PSA 134.77, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: QWJGUZRSOSDRAN-QPJJXVBHSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.56, ALogP 2.91, HBA 7, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: HKXYPZQSYGTMCA-ZZXKWVIFSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.54, ALogP 2.65, HBA 7, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1
InChIKey: HACSDXZWLLJKAM-HZCBDIJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.69, ALogP 6.63, HBA 4, HBD 1, PSA 68.54, QED 0.44
Compound (SMILES): CC1Cc2cc(-c3c(Cl)ncn3-c3ccc(S(C)(=O)=O)cc3)ccc2O1
InChIKey: ZNAQBURSZATEMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 388.88, ALogP 3.92, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: NNHMDUJPRLMUTO-MEMLXQNLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.71, ALogP 5.34, HBA 3, HBD 3, PSA 106.64, QED 0.36
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: NNHMDUJPRLMUTO-OYRHEFFESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 492.71, ALogP 5.34, HBA 3, HBD 3, PSA 106.64, QED 0.36
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOC)cc3)cncc2s1
InChIKey: BOOKJZATIDHCNY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.45, ALogP 3.61, HBA 6, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CNC(=O)C(F)(F)F)C3)o1)C(C)(C)CCC2(C)C
InChIKey: IVJALXBXDAWLCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 546.67, ALogP 6.74, HBA 3, HBD 2, PSA 71.34, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CN)C3)o1)C(C)(C)CCC2(C)C
InChIKey: ZULJJCAYLALRFV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.67, ALogP 6.02, HBA 3, HBD 2, PSA 68.26, QED 0.57
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3OCCCP(=O)(O)O)c2n1
InChIKey: OJNSVMIPSNMEFV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.31, ALogP 1.11, HBA 8, HBD 4, PSA 156.61, QED 0.35
Compound (SMILES): CCCOc1c(OCCCOP(=O)([O-])O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.[K+]
InChIKey: SKQBSRYLMISHKB-VROPFNGYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 646.65, ALogP 4.33, HBA 11, HBD 2, PSA 173.35, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cncc2-c2ccc(F)cc2)cc1
InChIKey: MLDZBZHEHYVWBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.08, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)O
InChIKey: BCSUWOZFWWBYSX-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.52, ALogP 5.25, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIKey: ISUOMOOYAOQQPZ-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 661.88, ALogP 8.05, HBA 7, HBD 3, PSA 111.55, QED 0.05
Compound (SMILES): CN(CCCOc1ccc(Cc2ccc(F)cc2)cc1)CCC(=O)O
InChIKey: RDQSRZBNHMILDC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.41, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CSc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: XGAVKLLYKCBUQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.91, ALogP 4.32, HBA 5, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): CC(C)COC(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIKey: IUZHSMGDOMNJSI-YNEXMFEJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for NS3 protease K136R
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 633.13, ALogP 3.77, HBA 6, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CCP(=O)(O)O)c2n1
InChIKey: HUKSVHVNPDSCKS-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.29, ALogP 0.88, HBA 7, HBD 4, PSA 147.38, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): Nc1ccc2cccc(Nc3ncccn3)c2n1
InChIKey: HKWYQWIBPAFXEK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.27, ALogP 2.35, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: YLVLFSASFDTMCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.79, ALogP 2.98, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc3ccccc3o2)cc1
InChIKey: GPXRCKZFHKYHJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.83, ALogP 4.34, HBA 5, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: DVHLUSILYSNCAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72