lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIKey: LOONKLFFRKQSJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.43, ALogP 3.99, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: KRRWEDJIVLDJJK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.8, ALogP 3.18, HBA 5, HBD 4, PSA 107.47, QED 0.56
Compound (SMILES): CCc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: OPFOVCZHKRQWQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 3.84, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIKey: VEKHAWLAUFKERN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist potency at ERbeta expressed in human HEC1 cells by luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.32, ALogP 5.51, HBA 5, HBD 2, PSA 70.65, QED 0.4
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc2c1OCC1CCN(C)C21
InChIKey: LCLQRXYSCAZUJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 346.47, ALogP 4.13, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CI)C1
InChIKey: OCCOPDTVLJQBPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.64, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: UFOUABRZSDGGAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MethoxyPEPy from mGlu5 receptor in primary rat astrocytes after 8 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 406.83, ALogP 4.09, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCOCC1
InChIKey: GLRWRCKFRUZWGS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 2.28, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CCNC(=O)Oc1cccc2c1OCC1CCN(C)C21
InChIKey: OZZLFEZFCLBCIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 44.41 nM (pChEMBL 7.349999904632568)
Descriptors: MW 276.34, ALogP 2.18, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1cc(C(CN)OC)c(OC)cc1Br
InChIKey: FYTLQNZPDWLGNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.16, ALogP 2.11, HBA 4, HBD 1, PSA 53.71, QED 0.9
Compound (SMILES): Cc1noc(CSCC2CN(C)CCC2c2ccc(Cl)cc2)n1
InChIKey: ZDFZEYIOEFWTFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.9, ALogP 4, HBA 5, HBD 0, PSA 42.16, QED 0.81
Compound (SMILES): Cc1noc(C[S+]([O-])CC2CN(C)CCC2c2ccc(Cl)cc2)n1
InChIKey: DYTIBVLSVQCIHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 367.9, ALogP 3.02, HBA 5, HBD 0, PSA 65.22, QED 0.76
Compound (SMILES): COc1cc([C@@H](OC)[C@@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-KRTXAFLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
InChIKey: QYSYOGCIDRANAR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-2-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 368.4, ALogP 2.09, HBA 10, HBD 0, PSA 109.05, QED 0.54
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CCOC(=O)c2ccccc2)C1
InChIKey: ZLQIMBGPLMNTJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.97, ALogP 3.98, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)NC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCSCC1
InChIKey: XKTIMFPAATVVSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.43, ALogP 3, HBA 4, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: YMPPZTQRLFBPKA-AGSXMJPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: PCYCJSPLWWNDPF-RQZHXJHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.6, ALogP 7.02, HBA 2, HBD 0, PSA 34.14, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(F)cc1
InChIKey: VIMRCXXPTSILOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccs1
InChIKey: MZMZMDCWQLMSOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.43, ALogP 4.85, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CC(O)C(O)C1CNc2c(O)nc(N)nc2N1
InChIKey: UUJCZDAMSPXYEU-UHFFFAOYSA-N
Target: Phenylalanine-4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00439
Assay: Binding affinity for human phenylalanine hydroxylase
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 241.25, ALogP -1.29, HBA 8, HBD 6, PSA 136.55, QED 0.38
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CCO)C1
InChIKey: ARKBQPITPAFYCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.87, ALogP 2.12, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1
InChIKey: ATESSTJCVXDGTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COCCN(C)CCn1cnc2c(NC3CCCCC3)nc(C#N)nc21
InChIKey: DEUHRFYIQWZXMJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.46, ALogP 2.02, HBA 8, HBD 1, PSA 91.89, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(F)c1
InChIKey: PCNBXMWANQFPCP-YNFMAFFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 579.59, ALogP 4.43, HBA 7, HBD 5, PSA 171.87, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(Cl)c1
InChIKey: DPSINWNJHRVAJQ-YNFMAFFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 596.04, ALogP 4.95, HBA 7, HBD 5, PSA 171.87, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(Br)c1
InChIKey: RNEIJPBKEIMGFG-YNFMAFFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 640.49, ALogP 5.05, HBA 7, HBD 5, PSA 171.87, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(I)c1
InChIKey: GQBNOTUAGXTHEX-YNFMAFFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 687.49, ALogP 4.9, HBA 7, HBD 5, PSA 171.87, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cccc(N/C(S)=N\c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: XNUOPSCVQIFTCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 561.6, ALogP 4.65, HBA 7, HBD 5, PSA 172.29, QED 0.09
Compound (SMILES): COCCSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: SMAZEWZYKHXETB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.89, ALogP 3.75, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1O
InChIKey: OHOHZQSGKUJKSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.5, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COc1ccc(C(C#N)(CCCN2CCC(NCCOc3ccccc3)CC2)C(C)C)cc1OC.O=C(O)C(=O)O
InChIKey: WNPJOJGOJHIEKN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence of 10 uM nifedipine
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.67, ALogP 5.03, HBA 6, HBD 1, PSA 66.75, QED 0.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WOSXQRHNBLCZBB-XLIVJYPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 904.09, ALogP -1.51, HBA 10, HBD 12, PSA 353, QED 0.02
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)NO)C1
InChIKey: IDGXSXYPWWIJPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 1795 nM (pChEMBL 5.75)
Descriptors: MW 344.86, ALogP 1.63, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CNC(=O)C[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: NUWWATJCPPEDJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 342.89, ALogP 1.87, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIKey: ZOXHROWEZOQRRD-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.53, ALogP 5.38, HBA 4, HBD 0, PSA 60.44, QED 0.3
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OKAYCQSOIKKHMZ-KOZAUXTDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.37, ALogP 0.01, HBA 10, HBD 4, PSA 149.34, QED 0.59
Compound (SMILES): OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: OGMKEJTXCCFISS-MROQNXINSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibition of alpha-Mannosidase isolated from almond
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 252.31, ALogP -1, HBA 5, HBD 5, PSA 84.75, QED 0.46
Compound (SMILES): OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: OGMKEJTXCCFISS-FVCCEPFGSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 29880 nM (pChEMBL 4.53000020980835)
Descriptors: MW 252.31, ALogP -1, HBA 5, HBD 5, PSA 84.75, QED 0.46
Compound (SMILES): CCc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: MUWHGPWUJGZMPM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 286.44, ALogP 4.04, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1ccsc1C(=O)n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: KQWTXAWKBUUOMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.44, ALogP 1.31, HBA 9, HBD 3, PSA 145.99, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: IQSIXTDPSJCEFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1
InChIKey: JJNKDTWKWYLERH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.5, ALogP 4.22, HBA 9, HBD 1, PSA 106.47, QED 0.42
Compound (SMILES): COc1cc([C@@H](O)[C@H](C)N)c(OC)cc1Br
InChIKey: YLLHAHHNKOUOSR-KGFZYKRKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 290.16, ALogP 1.85, HBA 4, HBD 2, PSA 64.71, QED 0.89
Compound (SMILES): NC(=O)C[S+]([O-])CC1CNCCC1c1ccc(Cl)cc1
InChIKey: HTNCAQKKLWFUAC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.84, ALogP 1.27, HBA 3, HBD 2, PSA 78.18, QED 0.8
Compound (SMILES): Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1
InChIKey: YYMCVDNIIFNDJK-BEQMOXJMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(F)c(F)c1
InChIKey: MZLFWWUYWRMFND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.38, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F
InChIKey: BHQZGGSZRHDQFZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Insulin kinase-beta activity
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 407.4, ALogP 2.25, HBA 7, HBD 2, PSA 119.97, QED 0.68
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
InChIKey: IAGCXXVAWFKIDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 288.42, ALogP 2.97, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(N)=O)cc1
InChIKey: ATDJWAWLZURHME-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.77, ALogP 2.92, HBA 5, HBD 4, PSA 121.46, QED 0.57
Compound (SMILES): Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)cc1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AQYBIVSGUFXHQD-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.4, ALogP 1.6, HBA 2, HBD 1, PSA 64.04, QED 0.87
Compound (SMILES): Oc1ccc(-c2c(-c3ccccc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: AEZPAUSGTAHLOQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 423.32, ALogP 5.81, HBA 4, HBD 1, PSA 50.42, QED 0.41
Compound (SMILES): CNC(=O)Oc1cccc2c1SCC1CCN(C)C21
InChIKey: HDQBOOHWHLECAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 278.38, ALogP 2.5, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=CC=[S+]C2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: CNZONYLWVXXQHN-NNNHJAJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 562.69, ALogP 0.04, HBA 8, HBD 4, PSA 165.09, QED 0.2
Compound (SMILES): CC(=O)OCC[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: ZUHFHBFMBYNBLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 357.9, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1
InChIKey: GSBFARPNIZUMHA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2cc(Br)c(O)cc2O)cc1
InChIKey: HWWXFDOHQPTWIX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.22, ALogP 4.23, HBA 4, HBD 3, PSA 78.37, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: UPLINKDANHNJMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 3.77, HBA 4, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QDNBHMJNGBWJJE-SKXFTCKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: PNJHRYWDWYTSBM-MYOMABOUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 918.11, ALogP -1.17, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: LHQTXYAFAPISTL-PDHQKIGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)C[C@H]12
InChIKey: JRTIKBMBXBPGNG-YIECKHAFSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.37, ALogP 1.83, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: MBVYDDACFKHYKD-OPDFLTKYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Inhibition of [3H]-KA binding to iontropic glutamate receptor 5
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.39, ALogP 1.48, HBA 6, HBD 3, PSA 113.02, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@@H]12
InChIKey: GJIMVDRKIKKNJY-DSITVLBTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.64, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.43
Compound (SMILES): COc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: CNHTZPNBXUMLLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 291.31, ALogP 3.29, HBA 5, HBD 1, PSA 60.17, QED 0.62
Compound (SMILES): CC(NC(=O)Oc1cccc2c1OCC1CCN(C)C21)c1ccccc1
InChIKey: GDJCEUYIQJRPFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.43, ALogP 3.92, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21
InChIKey: MAYSJMBSILUGEG-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory concentration against Chymotrypsin (serine protease)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.24, ALogP 4.24, HBA 3, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccc(Cl)c1
InChIKey: RHNSCVAPLZDOCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: PFWWRKICQHMOAR-FCQUAONHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 362.49, ALogP 5.46, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIKey: MAKKYIXPCPJUFC-ICBNADEASA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.41, ALogP 0.74, HBA 5, HBD 5, PSA 84.75, QED 0.54
Compound (SMILES): OCC(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: SEVCWNIQSBMQIX-RFLLOBDJSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.34, ALogP -1.64, HBA 6, HBD 6, PSA 104.98, QED 0.37
Compound (SMILES): CCNC(=O)c1[nH]nc(-c2cc(Br)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: DBXDUCOPSPKNON-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.27, ALogP 3.68, HBA 5, HBD 4, PSA 107.47, QED 0.49
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(F)cc3)cc12
InChIKey: XFSGUADXNUJUFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.27, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CC(C)NC(=O)C[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: TVJWNQXHBUULSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.95, ALogP 2.65, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)N2CCCCC2)C1
InChIKey: UYZIOAGSIQKHRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.98, ALogP 3.14, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COc1cc([C@H](OC)[C@@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-JMCQJSRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): COc1cc([C@H](OC)[C@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-JVXZTZIISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: BKUIZWILNWHFHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): COC(=O)C[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: SVDJATZZTSSCDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.88, ALogP 2.3, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn(C3CCCC3)c2n1
InChIKey: VNUJPTVFFFXCLL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.41, ALogP 3.56, HBA 6, HBD 1, PSA 79.42, QED 0.94
Compound (SMILES): CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(C#N)nc32)CC1
InChIKey: OGODDSLNRULSMM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.49, ALogP 1.69, HBA 8, HBD 1, PSA 85.9, QED 0.86
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCO)cc1N
InChIKey: DVAKZGWOGMMTDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.47, ALogP 3.41, HBA 4, HBD 2, PSA 49.49, QED 0.77
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
InChIKey: WTJNBQYUXJFISF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): c1ccc(-n2cc3cnc4ccccc4c3n2)cc1
InChIKey: GUVLEBBZKMQLIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.29, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): c1ccc(CNc2nc3ccccc3c3nn(-c4ccccc4)cc23)cc1
InChIKey: OWFJXVRKRPLGNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccc(F)c1
InChIKey: QZORXXWBXJAPEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccn1
InChIKey: WKPIFWSNTOLSGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.39, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: AYVLYDAJDALPHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: AIGFLHWPHRJXFZ-AGSXMJPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: LHEVOZKPPQYASC-PQQNNWGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
InChIKey: HTMCLLSRQWRPTN-OKMRAYSCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.36, ALogP 1.14, HBA 7, HBD 1, PSA 99.13, QED 0.59
Compound (SMILES): CCNC(=O)Oc1cccc2c1CCC1CCN(C)C21
InChIKey: QJKKNTBZVBEQGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 274.36, ALogP 2.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(NO)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(C)NO)c3)S2(=O)=O)c1
InChIKey: BBEBLHGCLHTBRC-OHHGTCQSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 692.84, ALogP 3.95, HBA 10, HBD 6, PSA 164.06, QED 0.11
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)NO)C1
InChIKey: IHULPNQTAMHLJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.87, ALogP 2.61, HBA 4, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CNC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1CCN(CCOc2ccc(COc3ccccc3Nc3nc(C#N)nc4c3ncn4C3CCCC3)cc2)CC1
InChIKey: WAQLYLNMWXUBCF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 552.68, ALogP 4.76, HBA 10, HBD 1, PSA 104.36, QED 0.3
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DOFAQXCYFQKSHT-SRVKXCTJSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 0.04, HBA 4, HBD 2, PSA 103.94, QED 0.76
Compound (SMILES): CCCc1cc(C(=O)CC)cc(C)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: LECHOJTZZUVZTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.5, ALogP 5.87, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: TYDPUTFONONBLE-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 411.5, ALogP 5.29, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC)cc1
InChIKey: PWQGNXFEWQISMS-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.53, ALogP 5.95, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: HWYQADZEUSGKLP-CASOXHBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 2 of mouse spleen membranes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.58, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): Cn1cccc1C(=O)[C@H](c1ccccc1)N1CCSCC1
InChIKey: XKTIMFPAATVVSC-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 300.43, ALogP 3, HBA 4, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: LVBXWCZTJPHGHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.43, ALogP 4.24, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCC(=O)O)cccc43)cnc2n1
InChIKey: ZXMYHJLRZDVFQT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.5, ALogP 3.62, HBA 8, HBD 3, PSA 144.14, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: QSXSHZIRKTUXNG-STECZYCISA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.48, ALogP 1.02, HBA 5, HBD 5, PSA 141.75, QED 0.4
Compound (SMILES): CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: BAQTWFGAUSSHPN-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 467.61, ALogP 6.48, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): CCC(=O)c1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: FOOFCLCLMVWKDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 3.48, HBA 3, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: WEQANHSKIULRFP-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 439.55, ALogP 5.85, HBA 5, HBD 1, PSA 81.67, QED 0.43