lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: ZARYTOVAPPLHMX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 438.52, ALogP 6.14, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XIBGSXXFIKIREQ-JSCMHJKQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 893.05, ALogP 2.25, HBA 8, HBD 9, PSA 270.78, QED 0.06
Compound (SMILES): CCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: GOMOLLUWOMVWFU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.47, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): Clc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: XIJHMCHYHSKERV-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 245.67, ALogP 2.7, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]1Cc1ccccc1
InChIKey: JHDHNKDQVCVUJN-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390 radioligand
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 287.79, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1Cc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: QMEAXKMTOSHGKG-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding potency of compound for Dopamine receptor D1 by displacing [3H]SCH-23390 radioligand
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DLFXZRBUGSNYQH-PUHABZHSSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 654.84, ALogP -0.63, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccnc(C(N)=O)c2)cc1)c1ccc2ccnc(N)c2c1
InChIKey: CCPNEKMUDYHWRU-HYARGMPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.47, ALogP 4.32, HBA 5, HBD 3, PSA 123.99, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YPOHVCLJNHPCGN-JSCMHJKQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 894.04, ALogP 2.85, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1
InChIKey: JQCDFWXFGNMWHZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 4.26, HBA 7, HBD 2, PSA 104.63, QED 0.46
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: MNDFDHZJDKQKOP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 474.47, ALogP 4.95, HBA 7, HBD 1, PSA 92.68, QED 0.56
Compound (SMILES): CCCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: NXTFWIYFQRCCLO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 424.49, ALogP 5.75, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CC(=O)OC1CC2CCCC1N2C
InChIKey: SEGNDTHRZAYKPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 183.25, ALogP 1.17, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)Oc1ccc2c(c1)C=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2
InChIKey: GRIGMBRNAIDEAD-IBGZPJMESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.36, ALogP 3.8, HBA 5, HBD 1, PSA 74.22, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HLLCEKGMCSFZNU-JDODLCSSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 966.1, ALogP 3.09, HBA 9, HBD 10, PSA 302.29, QED 0.05
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2C(N)=O)cc1)c1ccc2ccnc(N)c2c1
InChIKey: VHILVTXUZYWDJK-HZHRSRAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.48, ALogP 4.92, HBA 4, HBD 3, PSA 111.1, QED 0.38
Compound (SMILES): CCCCCCc1cc2c(cc1O)OC(=O)C(C(c1ccccc1)c1c(O)oc3cc(O)c(CCCCCC)cc3c1=O)C2O
InChIKey: FJVQTSLWKQYTDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 614.74, ALogP 7.56, HBA 8, HBD 4, PSA 137.43, QED 0.07
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1)c1ccc2ccnc(N)c2c1
InChIKey: XXTXUHLENHDFKQ-HYARGMPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.52, ALogP 3.87, HBA 6, HBD 3, PSA 141.06, QED 0.37
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(C(C)C)cc3)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: GZWJPXCACPATMS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.55, ALogP 6.63, HBA 4, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): O=C(O)C1=Cc2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: JNSMHQQTSSZGNR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 296.28, ALogP 3.02, HBA 4, HBD 1, PSA 64.99, QED 0.92
Compound (SMILES): CC(C)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWFZEAWYCOFELN-NEULZYRMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 588.64, ALogP -3.94, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: ZAWWBRCHHMNZIJ-AVGNSLFASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.56, ALogP -3.83, HBA 8, HBD 9, PSA 281.42, QED 0.05
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: HGTFBBYQMQGERJ-GUBZILKMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.48, ALogP -5.4, HBA 9, HBD 10, PSA 318.72, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O
InChIKey: PJPNMQZIQFHKBJ-VJUNAUMWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.58, ALogP 1.49, HBA 5, HBD 5, PSA 124.6, QED 0.32
Compound (SMILES): COc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: PRKGLTOOEULMFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.34, ALogP 6.13, HBA 4, HBD 2, PSA 68.18, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DDFMMPQZGVPMPI-JDODLCSSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 965.12, ALogP 2.49, HBA 9, HBD 10, PSA 308.08, QED 0.05
Compound (SMILES): O=C(NCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: UMVKGIFAQHIGKN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 420.42, ALogP 1.64, HBA 8, HBD 8, PSA 179.58, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: JTIOTPJAIFIFFX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.63, ALogP 5.7, HBA 4, HBD 3, PSA 108.39, QED 0.26
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2C#N)cc1)c1ccc2ccnc(N)c2c1
InChIKey: VIJRIDUZDCWQCR-LFVJCYFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.46, ALogP 5.69, HBA 4, HBD 2, PSA 91.8, QED 0.41
Compound (SMILES): C/C(=C(/F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: RYPHAUMHKJDBRB-BKUYFWCQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 492.54, ALogP 3.45, HBA 7, HBD 4, PSA 167.08, QED 0.31
Compound (SMILES): CNC(=N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccncc3S(N)(=O)=O)cc2)c1
InChIKey: VZYOPDGWHIAFGF-KGENOOAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.53, ALogP 3.28, HBA 5, HBD 4, PSA 138.03, QED 0.25
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1ccc2ccnc(N)c2c1
InChIKey: LWKKDTXFIYFHNG-OEAKJJBVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 555.43, ALogP 5.23, HBA 5, HBD 3, PSA 128.17, QED 0.29
Compound (SMILES): CN(C)c1nccc2ccc(/C=C\C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: KAJZXPWTUKQFMP-ZSOIEALJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.57, ALogP 4.27, HBA 5, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): CC(C)/C=C/C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: FHECNCZIYPTBRB-BQYQJAHWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 242.27, ALogP 3.09, HBA 3, HBD 1, PSA 54.37, QED 0.87
Compound (SMILES): O=C(O)CCC(=O)N1CCCC1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): CC(NP(=O)(O)CCc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: VUEMZVPEAVUVHY-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of metallopeptidase thermolysin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.34, ALogP 1.47, HBA 3, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): O=C(O)CCCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: MXCLNMLWTQWHFP-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.14, ALogP 3.58, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: FBSFWRHWHYMIOG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.15, ALogP 0.59, HBA 5, HBD 3, PSA 86.99, QED 0.44
Compound (SMILES): O=C(NCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: KASIYLKQACMGLY-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.39, ALogP 1.25, HBA 8, HBD 8, PSA 179.58, QED 0.24
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: PPWTZQUEISGLGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 396.55, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): C/C(=C(/F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2ncnc(N)c2c1
InChIKey: QONBQPBZXCABLB-HMAPJEAMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.52, ALogP 3.87, HBA 6, HBD 3, PSA 141.06, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: WMHOHPBUWDUOLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.63, ALogP 6.43, HBA 6, HBD 2, PSA 113.68, QED 0.18
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCN(C)CC1
InChIKey: SCIAZBXOVPXAAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.36, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc2ccnc(N)c2c1
InChIKey: PZQXOASUPDYJBC-OEAKJJBVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.98, ALogP 5.12, HBA 5, HBD 3, PSA 128.17, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
InChIKey: GQPPIAAXSZCKMB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 588.7, ALogP 7.57, HBA 4, HBD 3, PSA 108.64, QED 0.16
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-AFARHQOCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCC(O)C(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: QETNPKWOLZTWCI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 566.65, ALogP 5.59, HBA 5, HBD 4, PSA 124.96, QED 0.2
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2ccnc(N)c2c1
InChIKey: SIQLZBWCHLFTRE-HZHRSRAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.53, ALogP 4.47, HBA 5, HBD 3, PSA 128.17, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)on1
InChIKey: ZZOGFCMOZLMQMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.75, ALogP 4.27, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1
InChIKey: MUERJWHSRJZBOP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.43, ALogP 4, HBA 7, HBD 2, PSA 104.63, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1
InChIKey: CGKIMAMLPGQXAA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 473.53, ALogP 4.34, HBA 8, HBD 1, PSA 96.87, QED 0.42
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OCC)cc21
InChIKey: OEQAMLQTNPNUOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 412.44, ALogP 4.56, HBA 6, HBD 1, PSA 83.45, QED 0.64
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIKey: ZOABVQXODSFSPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 483.63, ALogP 4.1, HBA 6, HBD 0, PSA 90.71, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: KJWJYNTUXOGLFR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.61, ALogP 3.57, HBA 5, HBD 0, PSA 66.92, QED 0.38
Compound (SMILES): C[N+](C)(C)CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LGHZBNCTMSQRLE-BPXGVECKSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 654.84, ALogP -0.63, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: PADIVHKPYLHTDY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.63, ALogP 6.66, HBA 5, HBD 3, PSA 117.87, QED 0.15
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: RHEMXJFXAARMOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 431.58, ALogP 3.29, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Cl)(Cl)Cl
InChIKey: LCOSDRBYBRUWRV-AVGNSLFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.77, ALogP 2.36, HBA 5, HBD 2, PSA 97.03, QED 0.31
Compound (SMILES): COc1ccc(NS(=O)(=O)c2c(C)sc3ccc(Cl)cc23)cc1N1CCN(C)CC1
InChIKey: JFZVYBXFMIEONX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc2ccnc(N)c2c1
InChIKey: FLCBADIIGVYFAJ-OEAKJJBVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.52, ALogP 4.61, HBA 5, HBD 3, PSA 128.17, QED 0.35
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: KTUDWPVXFIWEPN-XBBFSJMHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.74, ALogP 4.54, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(C)C
InChIKey: BSIFKUSKYDSECC-XBBFSJMHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.71, ALogP 4.15, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CN(C(=O)CO)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Cl)c2)o1
InChIKey: UDJQZKOQRHRHER-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.84, ALogP 4.35, HBA 7, HBD 2, PSA 104.63, QED 0.47
Compound (SMILES): CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Cl)c2)o1
InChIKey: ZADAIXZDJYDNJE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 493.95, ALogP 4.69, HBA 8, HBD 1, PSA 96.87, QED 0.4
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: XQFQUDHLBQXSGW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.6
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3c(OC)cccc32)cc1
InChIKey: YDNXCWFWRZNZBF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.43, ALogP 4.45, HBA 6, HBD 1, PSA 83.45, QED 0.64
Compound (SMILES): CCCOc1ccc2c(c1)OC(c1ccc3c(c1)OCO3)C(C(=O)O)=C2c1ccc(OC)cc1
InChIKey: QUWOEEIDQUFCII-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(C(C)C)cc32)cc1
InChIKey: ILKOXQHPEWLJQB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.48, ALogP 5.57, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: HPOHWZYSJMJZSA-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 468.62, ALogP 3.85, HBA 4, HBD 4, PSA 95.5, QED 0.42
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: UAZXLBLYVQQMNY-QVIGFXSOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.74, ALogP 4.18, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QGNISVMTFSLPEO-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 651.7, ALogP -4.04, HBA 10, HBD 11, PSA 308.02, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PAFICDQSPQMTGA-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.58, ALogP -5.36, HBA 9, HBD 10, PSA 287.79, QED 0.08
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(Cl)cn1)c1ccccc1
InChIKey: LLSDBNJTMJQXIR-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.81, ALogP 4.19, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CNC(=O)CN1CCC2=C(C1)c1c(O)cc(C(C)C)cc1OC2(C)C
InChIKey: FKTRAYRRGGLRAC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.46, ALogP 2.89, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CNC(=O)CCCN1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: KXVBVZCLPVOLMX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 494.65, ALogP 5.81, HBA 4, HBD 2, PSA 61.8, QED 0.46
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1.[I-]
InChIKey: ZZSXKIWFFCUSFJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 564.79, ALogP 7.46, HBA 3, HBD 1, PSA 41.57, QED 0.3
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1.[I-]
InChIKey: NEQYEVIWDJKZGF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 550.77, ALogP 7.07, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FQYGJVMROUFQER-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 440.49, ALogP 5.34, HBA 6, HBD 1, PSA 83.45, QED 0.53
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OCCC)cc21
InChIKey: ZLCHITSMZOPRHP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.57
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccncc2S(C)(=O)=O)cc1)c1ccc2ccnc(N)c2c1
InChIKey: UUIVXUYMNOSHGE-HZHRSRAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.53, ALogP 4.62, HBA 6, HBD 2, PSA 115.04, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Br)cc(Br)c1
InChIKey: OOWBYEUZEAPDGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 430.14, ALogP 4.89, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1
InChIKey: GNKVINYTSGUOFP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.43, ALogP 3.7, HBA 8, HBD 2, PSA 113.86, QED 0.47
Compound (SMILES): CNC(=O)CN1CCC2=C(C1)c1ccc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: NAFZGXULKNPAAL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 450.6, ALogP 5.33, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CNC(=O)CN(C)CC1=CC(C)(C)Oc2cc(C(C)CCCc3ccc(F)cc3)cc(O)c21
InChIKey: NGVWZEZNJDHYTC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.59, ALogP 4.89, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-IBGZPJMESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[I-]
InChIKey: AYXBAIULRDEVAS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-LJQANCHMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): CNC(=O)CN1CCC2=C(C1)c1c(OCC(=O)N(C)C)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: KCWUOFPRIMHUCX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.7, ALogP 4.8, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): O=C(CSc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: YOWWEXFTZMWERT-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.34, ALogP 0.73, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): CNC(=O)COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CC(=O)NC)C1)C(C)(C)O2
InChIKey: PSEVGCFRIKWCEI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 537.68, ALogP 4.45, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): O=C(CO)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: WXWGIISVGFNZSI-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 264.18, ALogP -2.07, HBA 6, HBD 4, PSA 137.57, QED 0.43
Compound (SMILES): CNC(=O)CN1CCC2=C(C1)c1c(OCC(=O)O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: XKOLIBBUGVTBIL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 524.63, ALogP 4.79, HBA 5, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)cc1
InChIKey: PGMMUBBMIBNENY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.4, ALogP 4.74, HBA 4, HBD 1, PSA 64.99, QED 0.7
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)S)c1
InChIKey: ZQZZCGBAWQDBLW-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.55, ALogP 4.73, HBA 4, HBD 4, PSA 113.11, QED 0.17
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccncc2[S+](C)[O-])cc1F)c1ccc2ccnc(N)c2c1
InChIKey: XPRZCGBLLZAIKL-OEAKJJBVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.52, ALogP 5.09, HBA 5, HBD 2, PSA 103.96, QED 0.31
Compound (SMILES): CCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1
InChIKey: GYTNWQXSRMSXDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.23, ALogP 5.31, HBA 3, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): Cc1c(C(C)C)noc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: ADYSYJCZDUMAIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.2, ALogP 5.06, HBA 3, HBD 2, PSA 67.16, QED 0.83
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-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 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COC(=O)C1=CCC2CCC1N2C
InChIKey: MPSNEAHFGOEKBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 181.24, ALogP 0.95, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)ccc12
InChIKey: RWBKFSYZRVEEHD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.66, ALogP 2.71, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: SYHFABLPDKKGNQ-RFXJPFPRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 802.9, ALogP -0.85, HBA 11, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O
InChIKey: IIYOAVWUFJFCOP-SHQUAMPASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 652.86, ALogP 3.81, HBA 6, HBD 6, PSA 153.7, QED 0.15
Compound (SMILES): Cc1ncoc1-c1ccc(Nc2ncc(-c3ccccc3)o2)cc1
InChIKey: SEQJHYBIVCQSGN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.35, ALogP 5.05, HBA 5, HBD 1, PSA 64.09, QED 0.57
Compound (SMILES): Cc1ncoc1-c1ccc(NC(=O)/C=C/c2ccco2)cc1
InChIKey: JQNQXKBUWFQEFG-CMDGGOBGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.31, ALogP 3.89, HBA 4, HBD 1, PSA 68.27, QED 0.74
Compound (SMILES): CC(Oc1ccccc1)C(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: BBHUTOXJVLSIDF-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.3, ALogP 0.41, HBA 6, HBD 3, PSA 126.57, QED 0.59
Compound (SMILES): CNc1nc(Nc2ccc(-c3ocnc3C)cc2)nc(-c2ccccc2)n1
InChIKey: YHSNVQMFQHKPPW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.41, ALogP 4.29, HBA 7, HBD 2, PSA 88.76, QED 0.55
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: JLHYDFVXCXCPKN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1N1CCN(C)CC1
InChIKey: YKOVOAVRNHJBEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.46, ALogP 2.16, HBA 7, HBD 1, PSA 105.02, QED 0.58
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cc(Br)ccc1[N+](=O)[O-]
InChIKey: WLFZVEXWGPAOSU-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 613.26, ALogP 5.77, HBA 5, HBD 2, PSA 132.4, QED 0.21
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C
InChIKey: XJRZUDCTQPUYOF-XBBFSJMHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.71, ALogP 3.79, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(C)C
InChIKey: FARRCGIVYFCGFY-CQMMHITQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.68, ALogP 3.54, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n(O)c1=O
InChIKey: NVLCJYYASKEWFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards glycine binding site on NMDA receptor was determined in rat whole brain membrane using strychnine-insensitive [3H]Gly as radioligand
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 289.21, ALogP 0.02, HBA 8, HBD 2, PSA 136.05, QED 0.3
Compound (SMILES): COc1cc2c(cc1Br)C1(CC(=O)NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O
InChIKey: SZJJYLIWPWTFLA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 540.14, ALogP 2.83, HBA 5, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1
InChIKey: GLOULEOFVQQCTE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.53, ALogP 4.04, HBA 9, HBD 1, PSA 106.1, QED 0.39