lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(CCc2nc3ccccc3o2)c(O)nc1C
InChIKey: MHUVLRNBDLFMHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 282.34, ALogP 3.58, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IACNLTVRZIHFQK-XIRDDKMYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human umbilical vein endothelial cell adhesion to fibrinogen
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1
InChIKey: QTMHKYIZBVUMKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation of inhibitory activity against Coagulation factor II in prothrombinase complex
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIKey: POJAQDYLPYBBPG-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with human Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.25, ALogP 3.24, HBA 8, HBD 0, PSA 177, QED 0.39
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: OQBGESKCQRRAQW-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.53, ALogP 1.66, HBA 6, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: TZVBFXSRCCPHBA-UYFSSDKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 793.97, ALogP 4.03, HBA 8, HBD 6, PSA 204.82, QED 0.06
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BEUJQOCLEVYLAY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GQJARERQOLLEGX-UYSZQTILSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 769.85, ALogP 1.91, HBA 9, HBD 5, PSA 216.86, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ALPUQHJLNNLOIY-AONPDKIXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 751.86, ALogP 1.61, HBA 9, HBD 5, PSA 216.86, QED 0.15
Compound (SMILES): COc1cccc2c1nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: QTRDKJFLSGZSRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.8, ALogP 4.6, HBA 5, HBD 1, PSA 51.45, QED 0.59
Compound (SMILES): Nc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ncccc3s2)C1=O
InChIKey: UORSJJNIHCUTDL-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.56, ALogP 2.09, HBA 8, HBD 3, PSA 144.3, QED 0.38
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCOCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCOCC3)cc2)nc2ccccc21
InChIKey: CQTGVKLTMSDNTL-AATRIKPKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 726.92, ALogP 7.18, HBA 10, HBD 0, PSA 79.04, QED 0.08
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21
InChIKey: APMOACCZLSVUQN-MDZDMXLPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 694.92, ALogP 8.71, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIKey: BMPOKXVXNLPKTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 446.98, ALogP 5.47, HBA 4, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): O=C(Nc1cc2c3ccccc3ccc2c2ccccc12)C(Cl)Cl
InChIKey: KCCCYHFOLZSYRQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with human Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.24, ALogP 5.89, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1
InChIKey: HKDCDBFKNRMFSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.51, ALogP 3.61, HBA 6, HBD 1, PSA 70.17, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc(-c3cccc(Oc4ccccc4)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: KWBJZWKTXONOQI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3Oc3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: COXXCKLSWHHFDS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QXROCLPRKWUYBA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.9, ALogP 7.13, HBA 2, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): Nc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: KIVUHCNVDWYUNP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 4.73, HBA 1, HBD 1, PSA 26.02, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: OAWYKQYRSAABEU-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with human Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.43, ALogP 6.9, HBA 2, HBD 0, PSA 43.14, QED 0.29
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): CNC1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XBEPZFYXDLYZOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.79, ALogP 3.71, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1
InChIKey: ZUXITOJFACOGFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.53, ALogP 4.22, HBA 5, HBD 1, PSA 57.28, QED 0.46
Compound (SMILES): CCCSc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YEBWFZBYQOGEEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.69, ALogP 6.32, HBA 5, HBD 1, PSA 44.39, QED 0.21
Compound (SMILES): C=CCOC1OC(CO)C(O)C(O)[C@H]1OC1SC(C)C(O)[C@@H](O)C1O
InChIKey: CYBBORYBZUEFNP-JQYFDRAYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase of bacillus species (K40T) expressed as Ki
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.43, ALogP -2.44, HBA 10, HBD 6, PSA 149.07, QED 0.27
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Nc1nc2c(nnn2Cc2cccc(F)c2)c2nc(-c3ccco3)nn12
InChIKey: CELDGGAYPFBXNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: WFVJLROVGLXFHD-CTERCISLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 689.86, ALogP 2.73, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NEHMUNBIQMRODL-SFMRMAGXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.87, ALogP 1.67, HBA 9, HBD 5, PSA 216.86, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: RJUXWBNDZWRQEF-YOAIMQRKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against Protease using replicon assay in rats at 50 uM concentration
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 625.77, ALogP 1.13, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@@H](OCOC)C2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: ZCAYHGOOAYZLQZ-JUQFJJJKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells at 100 uM concentration
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 749.91, ALogP 2.33, HBA 10, HBD 4, PSA 198.02, QED 0.13
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(C)C)cc3)nc3ccccc32)cc1
InChIKey: QSZLXCAZDSBUTB-MDZDMXLPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 4985 nM (pChEMBL 5.300000190734863)
Descriptors: MW 642.85, ALogP 7.64, HBA 8, HBD 0, PSA 60.58, QED 0.08
Compound (SMILES): Nc1nc2nn(Cc3ccc(F)cc3)nc2c2nc(-c3ccco3)nn12
InChIKey: AOWSAWDSHZRYQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): Nc1nc2c(nnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: HJTGTZDQBVSGKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 346.35, ALogP 1.95, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc21
InChIKey: RTRBUDIKCGJLKP-VAWYXSNFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 722.98, ALogP 9.49, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): c1ccc(CCCNCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: BKRUNUIBQZEAMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.6, HBA 3, HBD 2, PSA 33.29, QED 0.42
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Br)cc3)nc2-c2ccncc2)cc1
InChIKey: NCECUPUQFBKLMA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.25, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CCCC)CCCC)cc3)nc3ccccc32)cc1
InChIKey: JIKDWCBMJVTCCZ-ISLYRVAYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 811.17, ALogP 12.32, HBA 8, HBD 0, PSA 60.58, QED 0.04
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: ZAOMUQRTGNENPO-JRVFDPHVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3326.61
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIKey: HZSGQQYZSGCHFM-CMCAZCFKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 3198.48
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C=O)[C@H](C)O)C(C)C
InChIKey: BUTKKOZVNAJNLB-AGEBCJOZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 3305.6
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIKey: RCDWAGHZRULWMD-IXNLUFIJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 3212.51
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: CSJGHABRQYYVSK-CMCAZCFKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 3197.5
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: YYPVGLLBCWEZJN-HUAFHUGQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3334.64
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: IASWEWBWHUCAJB-DVNMHPINSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 3348.67
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: YBZRAWNMMGRZDZ-MSTALEFKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 3301.65
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)nc3ccccc32)cc1
InChIKey: FHMWRCSIRLHLAI-OUKQBFOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 788.05, ALogP 9.68, HBA 9, HBD 0, PSA 63.82, QED 0.06
Compound (SMILES): CCCN(CCC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CCC)CCC)cc3)nc3ccccc32)cc1
InChIKey: IKMVUGGIEHIWKD-BUHFOSPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 755.06, ALogP 10.76, HBA 8, HBD 0, PSA 60.58, QED 0.05
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2CCCCCCn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: CHBCJGRXRVEKLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 729.03, ALogP 10.2, HBA 8, HBD 0, PSA 60.58, QED 0.06
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2CCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-QZTJIDSGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for the displacement of [ 1251] Substance P from hNK1 receptor in CHO cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
InChIKey: PFNBHJNERDWZGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 348.45, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@@H](OCOC)C2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: MYVKWDPXGRYVHO-ONKXPNHESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 685.82, ALogP 0.73, HBA 10, HBD 4, PSA 198.02, QED 0.13
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
InChIKey: BYRKVDOSQUAVAB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 349.8, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): CC(C)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CPLKJAOVKQRYLU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 280.54 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.43, ALogP 6.07, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(I)c23)cc1
InChIKey: FPRLDACYCIWFIM-VHEBQXMUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 442.24, ALogP 3.54, HBA 5, HBD 3, PSA 120.9, QED 0.43
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3cccc(Br)c3)nc2-c2ccncc2)cc1
InChIKey: SLEDJBMFRMKJLH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.25, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCC4CCCCC4)cc3)nc3ccccc32)cc1
InChIKey: INHFSVLNFMQBGJ-OUKQBFOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 709.98, ALogP 10.83, HBA 7, HBD 0, PSA 57.34, QED 0.07
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1
InChIKey: DNKCJBSJSPBJID-ZHACJKMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 599.78, ALogP 8.1, HBA 7, HBD 0, PSA 57.34, QED 0.09
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](NC(=O)CN)C(=O)O)O[C@]13C2
InChIKey: QCUXLIXRWIAMCU-LFDVIUHRSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.21
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(I)cc3)nc2-c2ccncc2)cc1
InChIKey: SZXJKSQEKRRTMT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.25, ALogP 5.55, HBA 2, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: WBTZEYLGSORECL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 90.16 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.38, ALogP 5.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)C(=O)O
InChIKey: YOWARWAFPHPKNM-AHBJDQSVSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.2
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: OIVYFRNOFHRRJS-OUKQBFOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 569.75, ALogP 8.09, HBA 6, HBD 0, PSA 48.11, QED 0.1
Compound (SMILES): CC(C)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: QFCUMNGLFLVTRQ-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 413.58, ALogP 5.51, HBA 5, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: OLWRVVHPJFLNPW-LSNLESRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scintillation counting
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIKey: LSZYSKUEBVDYTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.54, ALogP 4.82, HBA 4, HBD 1, PSA 44.39, QED 0.44
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1c1ccccc1
InChIKey: QNWKONRKOPHGOY-MNOVXSKESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00774
Assay: The compound was evaluated in vitro for the inhibition of rat leukocyte elastase(RLE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 219.24, ALogP 1.13, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccc(O)nc4c3)CC1)CC2
InChIKey: GHSGRKSMXSWZPH-AEEMYVKYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.6, ALogP 4.59, HBA 5, HBD 2, PSA 89.25, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2
InChIKey: FGNNTMOHGQLEJO-HTENBUITSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.58, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(Cl)s1
InChIKey: SGICLQSFCAZZQE-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.69, ALogP 3.89, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(=O)OC
InChIKey: ZBVRTWIUNMFDQU-PLLMGOPLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 967.09, ALogP 2.23, HBA 13, HBD 7, PSA 286.52, QED 0.02
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: RWOMZWCQSNXKDH-YQZCAUBCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 923.08, ALogP 3.07, HBA 11, HBD 7, PSA 260.22, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: XZSGGBXVBKHOFH-MJGOQNOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 404.55, ALogP 4.4, HBA 4, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: SETDXHJOPLYSCH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.56, ALogP 2.7, HBA 5, HBD 3, PSA 118.72, QED 0.39
Compound (SMILES): NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: JFPPNMCJDHWZDM-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.56, ALogP 4.29, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): Cc1nn(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12
InChIKey: MVSWAPHZZRDVCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 433.58, ALogP 3.92, HBA 7, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): O=c1c2ccccc2cnn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UMDBFJMJDROUKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.55, ALogP 3.61, HBA 7, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2C)c1
InChIKey: QIGDCGPOOCFANG-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CCCN)O[C@]13C2
InChIKey: VTNYDRHLBUJZBR-HEVMSJOKSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.15
Compound (SMILES): O=c1[nH]n(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12
InChIKey: FNQIJCGHUHTWLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 435.55, ALogP 2.9, HBA 7, HBD 1, PSA 74.23, QED 0.47
Compound (SMILES): O=c1c2ccccc2sn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FRCBWZUARWAHEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.6, ALogP 4.28, HBA 7, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): NC1=Nc2ccc(F)cc2[C@H]2CCC[C@@H]12
InChIKey: SJEDGBZMJTUDPB-DTWKUNHWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UGVNGMAVECELKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.59, ALogP 3.04, HBA 7, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): CCC(=O)OCCN(Cc1ccccc1)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: MQOLFQNBFNLFFJ-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.99, ALogP 4.98, HBA 8, HBD 2, PSA 132.08, QED 0.24
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)c(OC)c2)c1
InChIKey: GZDKDBLVDSXGHM-QNEJGDQOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.01, ALogP 4.61, HBA 10, HBD 2, PSA 150.54, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: WCMQWSMIIZRGAE-FCXHOERTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 294.2
Compound (SMILES): O=c1c2ccccc2nnn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: KOZOUZJEVQYQPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.54, ALogP 3, HBA 8, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CCNC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: GCYDGJRKTRAQRC-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 254.29, ALogP -0.3, HBA 5, HBD 4, PSA 94.73, QED 0.59
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)s1
InChIKey: CDFQDLUHBLZCGL-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 219.69, ALogP 1.92, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CCCCc1nn(Cc2ccccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DCKMEXKESDPYIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.57, ALogP 4.03, HBA 8, HBD 2, PSA 131.58, QED 0.29
Compound (SMILES): NCC(CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QUKMNFBZSMFVFB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 40.09 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.26, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1
InChIKey: DHNYNLNKNQJSHF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 349.44, ALogP 4.4, HBA 4, HBD 3, PSA 84.97, QED 0.61
Compound (SMILES): CCCCc1nn(C(C(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HECADOVVTBUIIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.57, ALogP 3.96, HBA 8, HBD 2, PSA 131.58, QED 0.29
Compound (SMILES): O=C1C2CCCCC2C=NN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BBONTYVGVUFBBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 425.6, ALogP 3.83, HBA 6, HBD 0, PSA 52.04, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CC(C)CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NXSARBYAOXIQJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1
InChIKey: PTHCOPQADBAWPG-LJAQVGFWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 515.68, ALogP 4.74, HBA 4, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1
InChIKey: FRWGOOHSKJKRKQ-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.68, ALogP 3.7, HBA 4, HBD 2, PSA 92.5, QED 0.56
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: XPBNOXAUOAVKAG-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.51, ALogP 3.28, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): CC(C)CCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: FZZFMXVBHKDXMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62