lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1
InChIKey: HAZCKGIPEIZFCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.29, ALogP 2.68, HBA 6, HBD 0, PSA 78.36, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O
InChIKey: HQTNJPCZUQAYAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 330.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: PDBHRMUGMOPNOC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: RTCBYXJWDJFNFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.43, ALogP 3.45, HBA 5, HBD 0, PSA 69.67, QED 0.73
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JMJKKHVSMQBPSU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.31, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c3)cnc2n1
InChIKey: OSRHQFAITKCASI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 458.41, ALogP 0.38, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: YZVGEGYNFZFQAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.37, ALogP 2.54, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1
InChIKey: SGJMILOGOMOIPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 458.41, ALogP 0.38, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): Cc1c(C)c2ccc(O)cc2oc1=O
InChIKey: QEEXKPYVMOIPKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.12, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MJZQRNCUULBFRH-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the ability to displace [3H]spiperone at Dopamine receptor D2 in porcine anterior pituitary gland as low affinity state
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.34, ALogP 2.43, HBA 4, HBD 3, PSA 69.72, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: MFKKKXUEHHEZCH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.34, ALogP 3.32, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-CYBMUJFWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2oc1=O
InChIKey: JXMFDLWMSGZNOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.81, ALogP 3.83, HBA 5, HBD 0, PSA 73.58, QED 0.52
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O
InChIKey: FMWFBKVHLXWFOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.36, ALogP 3.18, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): NC1(C(=O)O)CCc2cc(P(=O)(O)O)ccc21
InChIKey: ZNQZXIHSJUDIKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 257.18, ALogP -0.33, HBA 3, HBD 4, PSA 120.85, QED 0.54
Compound (SMILES): CC1(C)CC(N)(C(=O)O)c2ccc(C(=O)O)cc2O1
InChIKey: AADMYFPTDLOICR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against Metabotropic glutamate receptor 2 was determined
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 265.26, ALogP 1.18, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): CCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: DWEKBCBUCZZCAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.4, ALogP 3.31, HBA 5, HBD 0, PSA 73.58, QED 0.46
Compound (SMILES): CCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: CHDGAVDQRSPBTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.32, ALogP 2.14, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O
InChIKey: FOFLTCHJLCTGDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.29, ALogP 1.75, HBA 5, HBD 0, PSA 73.58, QED 0.61
Compound (SMILES): CN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: YBEUIAYJOLGULC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the ability to displace [3H]spiperone at Dopamine receptor D2 in porcine anterior pituitary gland as high affinity state
Measurement: Kd = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 285.32, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCc2cc(Br)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SETZXJXEHHDPBP-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the ability to displace [3H]spiperone at Dopamine receptor D2 in porcine anterior pituitary gland as low affinity state
Measurement: Kd = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.22, ALogP 3.61, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl
InChIKey: ABTXGJFUQRCPNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cn1
InChIKey: JZXRLKWWVNUZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 199.64, ALogP 0.42, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1c(C)c2cc(OS(=O)(=O)c3ccccc3)ccc2oc1=O
InChIKey: VTJREPMDBYLQPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.36, ALogP 3.18, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OCc3cc(C4CC4)on3)cc2oc1=O
InChIKey: ZMQCEAWOLZEWGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 311.34, ALogP 3.85, HBA 5, HBD 0, PSA 65.47, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OC(C)c3ccc(C(C)C)cc3)cc2oc1=O
InChIKey: YLMNENUKJABXHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 5.67, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCCCc1ccccc1)N2
InChIKey: DUVQUANDZLREPW-ZPVUCFGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 392.54, ALogP 5.11, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): NCC1(O)CCCCCCCCCC1
InChIKey: WTKNITUMWGBQHP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Tested for inhibitory activity against bovine adrenal norepinephrine N-methyl-transferase using phenylethanolamine as substrate
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 199.34, ALogP 2.59, HBA 2, HBD 2, PSA 46.25, QED 0.68
Compound (SMILES): Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: ARPIRHYHUOOCNG-SFYZADRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 245.29, ALogP 0.9, HBA 4, HBD 1, PSA 64.59, QED 0.74
Compound (SMILES): CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: RKYCRMZFYDRREV-SFYZADRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 259.31, ALogP 1.15, HBA 4, HBD 1, PSA 64.59, QED 0.82
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(C)C)cc3)c(C)c2oc1=O
InChIKey: JHDLMWPPMLTANW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 5.42, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: AGPJJABFFVKIAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 4.48, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C
InChIKey: FETIVRQJTSQCQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.43, ALogP 4.06, HBA 4, HBD 2, PSA 72.36, QED 0.83
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCCCc1ccccc1)N2
InChIKey: VKTMPSYAAVEMEO-WXFOFVMLSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 392.54, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1
InChIKey: MUMGWDYNZQYWRF-XNVGXSDDSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 300.4, ALogP 3.25, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)CC)c2O1
InChIKey: GOOLNYDYOYAIMJ-OBNKUBODSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 288.39, ALogP 3.25, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): Ic1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: DCQNAFOCXVCDLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCOC(=O)[C@]1(C)CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEVHROPPRSPSAW-BSRMJOFQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 520.66, ALogP 3.45, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O
InChIKey: MWIMIUYDIJPFOF-LBPRGKRZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.44, ALogP 2.82, HBA 4, HBD 1, PSA 64.59, QED 0.82
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1CC(C)(C)N=C1N(C)C2=O
InChIKey: PMEDQEVTXOFIQD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): CCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: RDZZJAYBTFSBNH-BDAKNGLRSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.34, ALogP 1.54, HBA 4, HBD 1, PSA 64.59, QED 0.89
Compound (SMILES): CCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DUIUQVMNEORCSH-MNOVXSKESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.39, ALogP 2.33, HBA 4, HBD 1, PSA 64.59, QED 0.87
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human A549 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DYXBBOLAFDRFJD-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.45, ALogP 3.11, HBA 4, HBD 1, PSA 64.59, QED 0.82
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C(C)C)c2O1
InChIKey: HDALWMJUCWFWTK-XNVGXSDDSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 302.42, ALogP 3.49, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCC)N2
InChIKey: OWXPWWAWLVIWOM-JYCRYNECSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 302.42, ALogP 3.64, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OCTADEKBEAHCGJ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.27, ALogP 2.58, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1CC3(CCCC3)N=C1N(C)C2=O
InChIKey: RSBCLMHCVBZLIE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.45, ALogP 3.11, HBA 4, HBD 1, PSA 64.59, QED 0.84
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccccc1
InChIKey: LMTOUHLEUVLGSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 332.43, ALogP 4.48, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: BCJABVRQTWUBDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 329.4, ALogP 4.05, HBA 3, HBD 3, PSA 83.22, QED 0.74
Compound (SMILES): O=C1CCCCCCC1
InChIKey: IIRFCWANHMSDCG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 249.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 126.2, ALogP 2.3, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): CCC(CC)c1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: GSKSVHOMNJJTSR-MNOVXSKESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.39, ALogP 2.5, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): CC(C)CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: LJFIYGMHKTXCBP-MNOVXSKESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 301.39, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DYIUKMSMAJWWAT-NEPJUHHUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.42, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 423.54, ALogP 3.88, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: MGZUYPJNZCAWET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of serine protease thrombin enzyme.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.59, ALogP 2.9, HBA 6, HBD 3, PSA 139.57, QED 0.23
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OWYXLMBYROZKCG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): CCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: MDOGBVLWCBWUMC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 495.4, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1
InChIKey: WNTBTMKJYOUUFC-KAYWLYCHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 514.63, ALogP 2.5, HBA 4, HBD 6, PSA 130.91, QED 0.19
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIKey: ZFGYWDOYPORYJS-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 516.65, ALogP 2.84, HBA 4, HBD 5, PSA 122.12, QED 0.21
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: XCHLEGMBTYTUAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 477.61, ALogP 5.31, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: OCRVXYBQYJBRFX-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 502.62, ALogP 2.63, HBA 4, HBD 6, PSA 144.9, QED 0.19
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(C)(C)N)C(N)=O
InChIKey: RVAXPKJGCHKWJV-DNQXCXABSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 2.24, HBA 4, HBD 6, PSA 158.89, QED 0.21
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LVEDGSIMCSQNNX-INIZCTEOSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 337.3, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): NCCc1c[nH]c2cccc(O)c12
InChIKey: FKIRTWDHOWAQGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity (Ki) to rat cortical membranes at 5-HT1B binding site by using [125 I] ICYP as a radioligand.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CCCNC(C)Cc1cc(OC)c(Br)cc1OC
InChIKey: UGQKMZIPUUQGHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from recombinant human 5HT2A expressed in Syrian hamster AV12 cell membranes
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCS1
InChIKey: JECXXFXYJAQVAH-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2) in mouse spleen
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 432.7, ALogP 7.61, HBA 4, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
InChIKey: LVEVTMWLRZZDCH-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2) in mouse spleen
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.7, ALogP 7.72, HBA 4, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): O=C(c1ccccc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: RJGRIQHRWRGLJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.46, ALogP 4.6, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: JNFDCDGQVIEXPD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 550.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cc1c[n+](CCN)ccc1/C=C/c1cccc2ccccc12.[Br-]
InChIKey: XSRVTSSJZQCGIG-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.4, ALogP 3.56, HBA 1, HBD 1, PSA 29.9, QED 0.73
Compound (SMILES): CC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: GLYANHIUMJTDGR-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 288.37, ALogP 3.89, HBA 1, HBD 0, PSA 20.95, QED 0.67
Compound (SMILES): Brc1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: BVLPCBPJCFRUBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.18, ALogP 3.32, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): c1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: WNWALBVQAAIULR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 216.28, ALogP 2.56, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CCCCCCC(=O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: QJSPAMOJYVCLHT-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2) in mouse spleen
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.51, ALogP 6.16, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-YPSJUKSRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): Cc1c[n+](CCO)ccc1/C=C/c1cccc2ccccc12.[Cl-]
InChIKey: QGTNKFOIWAVYKZ-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 290.39, ALogP 3.6, HBA 1, HBD 1, PSA 24.11, QED 0.73
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-HONMWMINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against recombinant human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2O)cc1
InChIKey: SHAHPWSYJFYMRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against recombinant human prostaglandin G/H synthase 1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: JWXOJSQIAOTKFF-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): CCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(=O)C(F)(F)F)C(C)C
InChIKey: KRSIVMHLZOHCGR-KXUCPTDWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity was determined against Neuraminidase B/Memphis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.36, ALogP 0.23, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-]
InChIKey: AKHBBXPUWYDYHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 302.29, ALogP 1.1, HBA 7, HBD 3, PSA 150.06, QED 0.56
Compound (SMILES): Nc1ncc(Cc2cccc(Br)c2)c(N)n1
InChIKey: OXZQHMIUOCASIG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: VJSZGADWCZOKOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: QROBKDOXPSLZLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 257.3, ALogP 1.19, HBA 5, HBD 3, PSA 106.92, QED 0.77
Compound (SMILES): NCCc1coc2ccc(C(N)=O)cc12
InChIKey: JLRCCKQYIBQABB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In Vitro Binding affinity againist 5-hydroxytryptamine 1D receptor by displacing [125I]GTI from pig caudate
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 204.23, ALogP 1.03, HBA 3, HBD 2, PSA 82.25, QED 0.78
Compound (SMILES): NCCC1COc2ccc(C(N)=O)cc21
InChIKey: YPQJBCKTOCWAQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In Vitro Binding affinity againist 5-hydroxytryptamine 1D receptor by displacing [125I]GTI from pig caudate
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 206.24, ALogP 0.61, HBA 3, HBD 2, PSA 78.34, QED 0.76
Compound (SMILES): C#CC(C)Oc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CSVWGAZPMRHMHB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CC)N2
InChIKey: HOVPRNGLKDSXLM-QXQDIAAESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 289.38, ALogP 2.65, HBA 3, HBD 3, PSA 62.39, QED 0.78
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1
InChIKey: VUJKACBPUKWALD-OZDYYWIQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 274.36, ALogP 2.86, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCCCCCC(O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MRAWPNLCWYURBV-PWCSWUJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2) in mouse spleen
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 358.52, ALogP 6.01, HBA 3, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): CN(C)CCc1coc2ccc(C(N)=O)cc12
InChIKey: WMCQQCPVMMLQSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In Vitro Binding affinity againist 5-hydroxytryptamine 1D receptor by displacing [125I]GTI from pig caudate
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 232.28, ALogP 1.64, HBA 3, HBD 1, PSA 59.47, QED 0.87
Compound (SMILES): CCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C(C)C)c2O1
InChIKey: QNICAWNWEAOMOG-OZDYYWIQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 288.39, ALogP 3.1, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: LUMLPSQDBFEZGL-QFZKOWMDSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 289.38, ALogP 2.51, HBA 3, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): CC(C)C1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1
InChIKey: PHHADGBQMSPVFE-CKZVMRIZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 300.4, ALogP 3.1, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: LLOKUONBZNWAHU-APBZJUGRSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 288.39, ALogP 3.1, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: KYVDHDJATMBERL-OBNKUBODSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 274.36, ALogP 2.71, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UDNGFKCTOSJRRK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 467.55, ALogP 1.7, HBA 6, HBD 4, PSA 147.14, QED 0.28
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IRZABLOJOJACMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 311.4, ALogP 3.96, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: BRHXKZALFBLRIF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.37, ALogP 3.49, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)NC=O)CCNCC1
InChIKey: PFJXRSKIAGAAGG-JWQCQUIFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.62, ALogP 1.19, HBA 5, HBD 7, PSA 156.93, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: UAFIZNWDSZTTHV-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.59, ALogP 2.23, HBA 4, HBD 6, PSA 144.9, QED 0.2
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIKey: LNYVZJNHZCVPOB-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.59, ALogP 2.11, HBA 4, HBD 6, PSA 130.91, QED 0.14
Compound (SMILES): CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: PXJSMPVUERYGLL-CKZVMRIZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 302.42, ALogP 3.35, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1
InChIKey: WBLXSVRQLVGTTO-QXQDIAAESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 260.34, ALogP 2.47, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2
InChIKey: CBAKPQVJBXAZRP-CKZVMRIZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 302.42, ALogP 3.49, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)NCC)c2O1
InChIKey: NCFYKPGNBKODNZ-OZDYYWIQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 303.41, ALogP 3.04, HBA 3, HBD 3, PSA 62.39, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1
InChIKey: KLBBHAHSBBTWTB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.55, ALogP 1.27, HBA 8, HBD 4, PSA 165.6, QED 0.24
Compound (SMILES): NCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: OYVXRUOMVAQGJZ-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 275.38, ALogP 3.26, HBA 1, HBD 1, PSA 29.9, QED 0.73
Compound (SMILES): O=C(CBr)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: FCFOWYGVLQCUSB-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.27, ALogP 4.26, HBA 1, HBD 0, PSA 20.95, QED 0.49
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PKDSOKGVENKCBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.42, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: FTJXZACAQRDRNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: ZTDOROPEEBAJPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.59, ALogP 5.1, HBA 3, HBD 1, PSA 56.41, QED 0.47
Compound (SMILES): N[C@H](CO)Cc1c[nH]cn1
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 141.17, ALogP -0.73, HBA 3, HBD 3, PSA 74.93, QED 0.52