lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2C1=O
InChIKey: JXDYKVIHCLTXOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant wild-type MAOA from human liver expressed in Pichia pastoris
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 147.13, ALogP 0.82, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 192.13, ALogP 0.73, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(N)ccc21
InChIKey: OXEUETBFKVCRNP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.28, ALogP 3.4, HBA 2, HBD 1, PSA 30.95, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2
InChIKey: GYSCQDBTSDBCGY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: ZVKNLYSSNJWJRQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 919.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 288.35, ALogP 2.03, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: VDPIFYWUFLUUKO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 914.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AVJJHRSFYPNIRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.64, ALogP 6.86, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): COc1ccc2occ3c2c1[C@H](CN)CC3
InChIKey: JQWMJWBECNKMTK-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for its ability to activate phospholipase C by quantification of IP3 at cloned rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 2.43, HBA 3, HBD 1, PSA 48.39, QED 0.84
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PSRCPDFTPXSARE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.42, ALogP 3.79, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UJHOOSFHNXHHKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.66, ALogP 6.63, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): C[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-MERQFXBCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for binding affinity to [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): C[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1nc2ccccc2[nH]1
InChIKey: CMHODBMVRLRLOW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 261.28, ALogP 3.07, HBA 2, HBD 2, PSA 61.54, QED 0.55
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OC
InChIKey: POWGIEXWLGAZNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.34, ALogP 0.56, HBA 7, HBD 2, PSA 104.45, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DEHBKCBJXJWRAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 697.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.38, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1
InChIKey: XUXCUUNKVTWVAK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 350.42, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HINDTDSSQJLTID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 732.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): CCCCCCCCCCCCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: QPCNVTNXJFMGQQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.68, ALogP 6.66, HBA 5, HBD 2, PSA 87.05, QED 0.29
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCCOc1ccccc1
InChIKey: CPOXGDKAMUYYMS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 4.2, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: XGOULJOKRIZKRT-UWDVWBIHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.74, ALogP 3.95, HBA 7, HBD 3, PSA 143.14, QED 0.31
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCOCc1ccccc1
InChIKey: WYDKBAJLSXXPOM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.53, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: SQJSOPAMKIMPBC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
InChIKey: ZAGAUUVCYGSPBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]GR-125743 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.47, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C/CN(C)C
InChIKey: AAFLHUGZAQQWED-SNAWJCMRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]GR-125743 as radioligand
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 387.48, ALogP 4.58, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIKey: VQSWHITYDQDEMN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.49, ALogP 5.89, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): NCCCCCN
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 102.18, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIKey: BXQIAYMIOWYCGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.16, ALogP 4.25, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: MFXZCSFIVCAYBX-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Dissociation constant for binding to Retinoic acid receptor alpha
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 361.53, ALogP 5.65, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1C#CCN(C)C
InChIKey: HGLUOJRKGJMSNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]GR-125743 as radioligand
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 385.47, ALogP 3.92, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3ccccc32)cc1
InChIKey: QDPVGLNUJIYJDL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I] phenylacetyl-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 from human recombinant vasopressin V1a receptor expressed in HEK293 after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Oc2cncc(Cl)n2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HIVSPICGTFAUAA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.65, ALogP 5.18, HBA 5, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Oc2ncccc2[N+](=O)[O-])cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GHBRFQMJOTYFCM-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIKey: IQGDLBDLSLTHNQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 671.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: JTJRREVVYQLVHA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.21, ALogP 4.53, HBA 5, HBD 2, PSA 101.41, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: MZBAYWUYWSFDFV-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: MERDCNZIYBAXHF-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.24, ALogP 5.31, HBA 3, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: PMHYUNDXKUCCIA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Dissociation constant for binding to Retinoid X receptor alpha
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.5, ALogP 5.59, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIKey: HPOCGNHBIFZCAN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmodium berghei.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.3, ALogP 0.95, HBA 7, HBD 3, PSA 116.51, QED 0.76
Compound (SMILES): CCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC
InChIKey: OXRGQGLRPYROQW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 356.51, ALogP 4.32, HBA 5, HBD 2, PSA 87.05, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: OHPPPRHCTLUFPZ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.28, ALogP 6.16, HBA 3, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCc3ccccc3)cc2)c(N)n1
InChIKey: FRAJNIZEYIIIAQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 801.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.42, ALogP 3.24, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MRLDFFLOSKOQSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.56, ALogP 5.84, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC
InChIKey: STZJRFWCENXOFU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 332.4, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.76
Compound (SMILES): OCCNCCO
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 105.14, ALogP -1.44, HBA 3, HBD 3, PSA 52.49, QED 0.38
Compound (SMILES): c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: AELMNLIYFALJIR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: MMKMRZFTPGRQEQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 371.46, ALogP 4.47, HBA 3, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: OTDJAMXESTUWLO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br
InChIKey: GCTZIVJBMHYJOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.22, ALogP 5.61, HBA 3, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): O=P(O)(O)CCCNCCCCCCCCCCc1ccccc1
InChIKey: LVLCOLBUGCDLPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.46, ALogP 4.51, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: GBAYNJCGVHFQTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.9, ALogP 4.75, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: AFPYVDIMHNINIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.5, ALogP 5.24, HBA 2, HBD 3, PSA 69.56, QED 0.23
Compound (SMILES): CCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: DQXSYKMXKITFAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.33, ALogP 4.46, HBA 4, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): CCCCCCCc1ccc(CCCNCCCP(=O)(O)O)cc1
InChIKey: JAMOPMAEOMFXHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(CCNCCCP(=O)(O)O)cc1
InChIKey: TWNDWWAUVXKNMU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: YHDAWQLKEJHZMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.52, ALogP 5.63, HBA 2, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VBCXFKKLWRPZRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XZWUWZDFEBVUJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 321.44, ALogP 4.58, HBA 2, HBD 3, PSA 83.55, QED 0.3
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: VEAJEWXYGKUGPH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.32, ALogP 5.39, HBA 3, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XPZPTGRFTGBSAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.47, ALogP 4.97, HBA 2, HBD 3, PSA 83.55, QED 0.27
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=O
InChIKey: MBVCESWADCIXJN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 226.03, ALogP 1.58, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=O
InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 273.03, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C
InChIKey: YIZUZSSLYPDFOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.49, ALogP 4.7, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br
InChIKey: SQBXAXYMXPCNON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.33, ALogP 4.85, HBA 3, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: CAOOOKGAJKEHGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.58, ALogP 6.53, HBA 2, HBD 3, PSA 83.55, QED 0.16
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: HJSGUUPPOBQDHU-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): c1coc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: BBNMJCHVYDPLHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.17, QED 0.68
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-DTWKUNHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: MAOA and MAOB In Vitro Activity Experiments: Screening method: Monoamine oxidase MAOA and MAOB activity screeningInstrument: microplate reader Envision (PerkinElmer, USA).MATERIALS: Human recombinant MAOA, purchased from Promega; human recombinant MAOB, purchased from Sigma;The MAOA and MAOB activity assay kit MAO-Glo was purchased from Promega. Principle: This method uses a specific luciferin derivative as a substrate, MAOA or MAOB can catalyze the conversion of substrate to luciferin methyl ester, and the product, luciferin methyl ester can produce fluorescence under the action of luciferase, thus reflecting the activity of MAOA or MAOB by the intensity of the fluorescent signal. Meanwhile, a blank control was set to determine the strength of the enzyme activity. Tranylcypromine (TCP) was employed as a positive inhibitor in the experiment.Sample processing: Samples were dissolved in DMSO, stored at low temperature, and the concentration of DMSO in the final system was controlled within a range that won't affect the activity of the assay.The activity of the sample was tested by primary screening at a single concentration, for example 100 μM. For samples exhibiting activity under certain conditions, for example, the inhibition rate (% Inhibition) being greater than 50, the active dose-dependent relationship, i.e., the IC50 value, was obtained by nonlinearly fitting the sample activity vs the sample concentration, the software used for the calculation was Graphpad Prism 5, the model used for the fit was sigmoidal dose-response (variable slope), and for most inhibitor screening models, the bottom and top of the fitted curve were set to 0 and 100.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1F
InChIKey: YFWUAIPFVJAYCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.42, ALogP 4.22, HBA 3, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: IHLGWTMHFNRKTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.5, ALogP 5.36, HBA 2, HBD 3, PSA 83.55, QED 0.24
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O
InChIKey: BYMIMTPDQNLDHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 373.43, ALogP 3.79, HBA 4, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OCC
InChIKey: KSAATBXYGYJAQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.48, ALogP 4.48, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): NC(CCCCCCCCCCc1ccccc1)CCP(=O)(O)O
InChIKey: KARRQFDDSYYFAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 83.55, QED 0.34
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCCC2
InChIKey: MOYCAFZXXXJGSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 226.32, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC
InChIKey: AXAGGQQXMQHIFF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.46, ALogP 4.09, HBA 4, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCC2
InChIKey: GOXLVSZAUDIXPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 212.3, ALogP 3.09, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: UUCPSPVEDZDFNM-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C
InChIKey: XLYRJDQGVYBNRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 371.46, ALogP 4.39, HBA 3, HBD 3, PSA 78.79, QED 0.33
Compound (SMILES): CCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: KUOMYSKEBPYIAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity towards human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 480.38, ALogP 5.24, HBA 4, HBD 3, PSA 88.02, QED 0.22
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-LGZXGLGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE from Opioid receptor delta 1 of rat brain
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O
InChIKey: SFGZPWOHNSNBLT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13513 nM (pChEMBL 4.869999885559082)
Descriptors: MW 279.32, ALogP 1.93, HBA 4, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCCc1c-2nc2ccccc2c1N
InChIKey: CNACZOSGTBZLLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 290.37, ALogP 3.98, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O
InChIKey: GJPJUKYQGUSUOO-PXNMLYILSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.29, ALogP 2.34, HBA 6, HBD 5, PSA 122.38, QED 0.34
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FOOIUOKCYUZPDW-YCLCTBJKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 558.72, ALogP 6.07, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: LHOFTARJKUMVFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Average Binding Constant for EPHB4; NA=Not Active at 10 uM
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDNBGABATBOAOY-YCLCTBJKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 573.73, ALogP 5.49, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: JJHRUUKMPWUYIB-HVOSOHGQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 557.74, ALogP 5.9, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): CN1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YOIQHSYPJYUDKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 310.41, ALogP 1.54, HBA 5, HBD 1, PSA 52.98, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: QSUCWNNIVUZPCI-BUHFOSPRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.28, ALogP 3.13, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): CCC(C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: ZXUOAWXMXWTRGE-ASZZIURCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 698.9, ALogP 3.78, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCCC1(O)c2nc3ccccc3c(N)c2CC1C
InChIKey: KAJOBKYNCXLYHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 270.38, ALogP 3.39, HBA 3, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): COc1cc2nc(NC(=O)c3ccccc3)nc(O)c2cc1OC
InChIKey: STDAUJHFBQBVBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.32, ALogP 2.6, HBA 6, HBD 2, PSA 93.57, QED 0.77
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCC2
InChIKey: DWFSIOVCWIRSFW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 261.33, ALogP 3.45, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1
InChIKey: NUTZJXBATZNCQR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.3, ALogP 2.6, HBA 5, HBD 2, PSA 84.34, QED 0.78
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F
InChIKey: SGMZXGQIMCPURW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN3CCCCC3)CC1(c1cccc(O)c1)C2
InChIKey: FXROOLOZZNPVGG-USJDDBKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE from Opioid receptor delta 1 of rat brain
Measurement: Ki = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 489.7, ALogP 4.74, HBA 4, HBD 2, PSA 55.81, QED 0.56
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: KUPCMNHSRONILW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.35, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCc1cc(C2CCC(C)(C)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: FROPLQNRWKTHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.62, ALogP 6.48, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: NSYZQVZYLLYVJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 487.54, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.41