lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Clc1ccc(OCc2nc3c(OCCC4CCCCN4)cccc3n2CCCC2CCCNC2)cc1
InChIKey: VPLRZVPDJKVALG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.11, ALogP 5.96, HBA 6, HBD 2, PSA 60.34, QED 0.33
Compound (SMILES): CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: CIKWKGFPFXJVGW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from RNA/DNA heteroduplex derivatized resin [sequence (TTAGGG)3)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C1CCCCC1)C(C)(C)C
InChIKey: QPXLOMRVQSWZQT-SJLPKXTDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.56, ALogP 2.96, HBA 4, HBD 2, PSA 89.95, QED 0.34
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCCN2CCCCC2)cc1
InChIKey: YUSPMXQHCNUCBA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.92, ALogP 5.14, HBA 4, HBD 0, PSA 30.29, QED 0.57
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCN2CCCCC2)cc1
InChIKey: WIJROCGFVQGECR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.9, ALogP 4.75, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QLSFJHYLUVSHEA-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 579.48, ALogP 5.15, HBA 4, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): NCCCCCCCCCCc1c[nH]cn1
InChIKey: VAPDJJGAJMZUCA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 223.36, ALogP 3.03, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): N=C(N)NCc1ccccn1
InChIKey: LXVKOMHNCDIZPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 150.19, ALogP 0.06, HBA 2, HBD 3, PSA 74.79, QED 0.41
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KFMZAEHOOJXIHH-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 586.5, ALogP 4.89, HBA 5, HBD 2, PSA 127.57, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(CCCNC(=O)CBr)[nH]c2n(CCC)c1=O
InChIKey: ROIJQCVJQSWTTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.3, ALogP 1.15, HBA 6, HBD 2, PSA 101.78, QED 0.47
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C
InChIKey: VPNRPRAGBKOYMW-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.46, ALogP 1.46, HBA 4, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PDJMURIRAHUSPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)C
InChIKey: BVUCCUFZLLWOAK-OLZOCXBDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.47, ALogP -0.73, HBA 5, HBD 4, PSA 154.35, QED 0.08
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCCN(C)C)C(=O)N(C)C
InChIKey: ORDOBGMGDZBKKR-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.51, ALogP 0.95, HBA 5, HBD 2, PSA 93.19, QED 0.2
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCCC2CCCNC2)cc1
InChIKey: IERFYIGMJQXNDH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.92, ALogP 5.05, HBA 4, HBD 1, PSA 39.08, QED 0.62
Compound (SMILES): CC(C)CCC(=O)NC(=O)CNC(=O)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: KYQWQBQWBHHKBZ-HZSTXLHUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 512.69, ALogP 1.65, HBA 6, HBD 5, PSA 153.7, QED 0.21
Compound (SMILES): CC(C)[C@H](N[C@@H](C)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DMDAAWYUUQFVGJ-YSSFQJQWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 412.49, ALogP 2.55, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): CC[C@H](C)C(N[C@@H](C)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: REUFMJWXJQZYAJ-UIDZLYTESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 426.51, ALogP 2.94, HBA 4, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4c(F)cccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: AHKXHAMSXLISEI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 605.67, ALogP 6.02, HBA 5, HBD 1, PSA 98.84, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4cc(F)ccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: PRUIQGOHWDZVJD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 605.67, ALogP 6.02, HBA 5, HBD 1, PSA 98.84, QED 0.22
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCC2CCCCN2)cc1
InChIKey: OJXMFPOBPZXOPS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.9, ALogP 4.8, HBA 4, HBD 1, PSA 39.08, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)C(C)(C)C
InChIKey: VWOCNCSPAMSZKB-DHIUTWEWSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.63, ALogP 3.65, HBA 4, HBD 2, PSA 89.95, QED 0.3
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCCCC2)c2ccccc21
InChIKey: OUVHCTWMGVFCDT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 2315 nM (pChEMBL 5.630000114440918)
Descriptors: MW 368.91, ALogP 5.4, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2n(CCC)c1=O
InChIKey: MWLPFEPRJNTKJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.82, ALogP 2.93, HBA 7, HBD 1, PSA 115.82, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(NC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: MJXSWDVTVSUXNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.45, ALogP 1.62, HBA 8, HBD 2, PSA 135.92, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(CCCNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: NDOXGECHRSCPAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.53, ALogP 1.73, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C(C)C)C(C)C)C1
InChIKey: BSSJFXMTCJBDKV-UMSFTDKQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 634.91, ALogP 6.97, HBA 4, HBD 1, PSA 79.44, QED 0.2
Compound (SMILES): N#Cc1ccccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: XQOGKBPVGSEDTB-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.53, ALogP 4.39, HBA 4, HBD 3, PSA 97.26, QED 0.35
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FNWIXECQKCBEDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: GSMUFGQPDDQGFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc(OC)cc5)cc4)SCCCS3)CC2)CC1
InChIKey: YCVMIWXQJXIBKY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 604.86, ALogP 5.88, HBA 8, HBD 0, PSA 76.15, QED 0.39
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc1N
InChIKey: OQLOEARFMDSRML-ASVWTAOFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 567.69, ALogP 4.91, HBA 6, HBD 4, PSA 122.91, QED 0.17
Compound (SMILES): Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
InChIKey: HGHJYCKSBMCGRK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from RNA/DNA heteroduplex derivatized resin [sequence (TTAGGG)3)
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 237.31, ALogP 3.17, HBA 3, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1O
InChIKey: XRRUNPIXIAOGSC-JLHXZSQLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.66, ALogP 4.6, HBA 6, HBD 5, PSA 133.91, QED 0.13
Compound (SMILES): c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1
InChIKey: VXTOUZSUPQQPPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.55, ALogP 4.96, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(=O)OCC)CC1)C(C)(C)C
InChIKey: BXZHBCLZYFTOAJ-QZTJIDSGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.57, ALogP 1.97, HBA 6, HBD 2, PSA 116.25, QED 0.22
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C)CC1)C(C)(C)C
InChIKey: NMZYSGNWGWRGMN-IAGOWNOFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.53, ALogP 2.43, HBA 4, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WDFAWDSVCKYRQT-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 595.93, ALogP 5.67, HBA 4, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIKey: UIQZHYNNPYXEGY-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 490.58, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIKey: WLZSVQHSFOCZDE-GJZGRUSLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.51, ALogP 1.62, HBA 6, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc(OC)cc5)cc4)SCCS3)CC2)CC1
InChIKey: AVQPCIQXTRILEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 590.83, ALogP 5.49, HBA 8, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CC4=Cc5ccccc5C4)CC3)C1CO2
InChIKey: AQDOXXILINNVJB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.56, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cc5ccccc5s4)CC3)C1CO2
InChIKey: IHCKEJIXIYLTFT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=O)CC1)C(C)(C)C
InChIKey: NIQSBYDEZPZESQ-QZTJIDSGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.54, ALogP 2, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OCCN1CCOCC1
InChIKey: JTPOSZWOSHLBFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.51, ALogP 3.32, HBA 7, HBD 1, PSA 68.74, QED 0.6
Compound (SMILES): O=C1C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc2N1CC(=O)N(c1ccccc1)C1CC1
InChIKey: VTMQSICVVWNLPW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 555.64, ALogP 5.63, HBA 4, HBD 1, PSA 89.61, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: KSDXHWOIFKMBGX-XPGWFJOJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.46, ALogP 2.61, HBA 4, HBD 5, PSA 135.96, QED 0.33
Compound (SMILES): O=C(N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: XNXRFZXNILAYGC-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.57, ALogP 3.41, HBA 7, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: LNMDTXFZBLSAOK-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.47, ALogP 1.62, HBA 6, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): C#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BHBGOKVZFAQJAD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 414.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCC(C)C
InChIKey: DXPCCBQTUUWERI-PWRODBHTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.66, ALogP 2.79, HBA 5, HBD 4, PSA 98.66, QED 0.31
Compound (SMILES): CCNC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: IYMQHQXCXLDREF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.45, ALogP 2.13, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@@H](C(C)=O)[C@@](C)(O)C2
InChIKey: BQJKVFXDDMQLBE-RNAHPLFWSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated the virus for 30 mins followed by viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 546.53, ALogP 3.32, HBA 10, HBD 3, PSA 148.82, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: FJABWASNVHOPLU-VMPITWQZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): O=C(NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1)c1ccccc1
InChIKey: AWEAPFWTHDDCFJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 516.58, ALogP 4.08, HBA 6, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): CC(N)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: HXBXLCOXHVGSLM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 366.46, ALogP 1.83, HBA 6, HBD 3, PSA 109.49, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: VNVKXUSHBXIMRF-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.49, ALogP 2.65, HBA 7, HBD 3, PSA 131.03, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)O[C@@H](C)[C@H](C)O3)CC2)CC1
InChIKey: OPNMQJACZADLMN-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 600.73, ALogP 4.56, HBA 9, HBD 0, PSA 103.84, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)O[C@H](C)[C@@H](C)O3)CC2)CC1
InChIKey: OPNMQJACZADLMN-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 600.73, ALogP 4.56, HBA 9, HBD 0, PSA 103.84, QED 0.47
Compound (SMILES): COC[C@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHVQWSMLJGXEQH-BTZGUFSASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 496.41, ALogP 4.74, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: WGOHVXKUHRUIRK-GXDHUFHOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity for retinoic acid receptor RAR beta in transcriptional activation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.53, ALogP 6.06, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: RWNXWLHJCHZBET-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.56, ALogP 2.41, HBA 7, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): CC(=O)NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: ZNJTZTNWABBABD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.41, ALogP 1.26, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccccc4)CC3)C1CO2
InChIKey: VUTLJDGDPMZCOA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 423.51, ALogP 2.63, HBA 7, HBD 0, PSA 55.76, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1ccc2c(c1)OCC1C2=NOC1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: WDCPMDKQCCZVEW-VMPITWQZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)OCc1ccccc1
InChIKey: UHAQIEOQCFBSJX-CHQNGUEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.65, ALogP 5.32, HBA 4, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1C1=CC2(CCCNC2c2ccccc2)OC1
InChIKey: ZACQZIWOFJIWSX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 405.42, ALogP 4.87, HBA 4, HBD 1, PSA 39.72, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3cnc4ccccc4n3)c2cc1OC
InChIKey: NJYMZSWPVVEIHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.35, ALogP 3.33, HBA 7, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc2ncnc(NC3CCc4ccccc43)c2cc1OC
InChIKey: UFOPWVBMLYVOQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.38, ALogP 3.75, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2c(c1)OCO2)C(=O)NO
InChIKey: DSBXKNRWNDALKK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.53, ALogP 3.04, HBA 8, HBD 3, PSA 123.19, QED 0.31
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2ccccc2c1)C(=O)NO
InChIKey: MHIFGXNSNUWQOT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 490.58, ALogP 4.46, HBA 6, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C2CCCC2)cc1
InChIKey: ZKEBGVDIRJCKNA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 613.72, ALogP 6.42, HBA 5, HBD 1, PSA 98.84, QED 0.2
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIKey: HQDSSVWRHVHJGQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 601.66, ALogP 5.6, HBA 6, HBD 1, PSA 108.07, QED 0.24
Compound (SMILES): Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21
InChIKey: MBHAURHGCAJBCN-HXUWFJFHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: In vitro binding affinity towards human adenosine deaminase (ADA)
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.58, ALogP 3.02, HBA 8, HBD 3, PSA 132.99, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: WZOMJNATDSYQHS-RMKNXTFCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1
InChIKey: HDTLIPGODNAYEM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 412.47, ALogP 2.61, HBA 6, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: VQNFWUHHBYKTRT-CPCREDONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 552.67, ALogP 5.81, HBA 5, HBD 3, PSA 96.89, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: XKKRDGGNAWMGHM-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.55, ALogP 3.01, HBA 7, HBD 3, PSA 121.8, QED 0.44
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CC2ON=C3c4ccccc4OCC32)CC1
InChIKey: MUUSOYWTPTTZII-RMKNXTFCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.5, ALogP 3.13, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): CC(=O)NC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: TWTZRHWHKRIAHT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.43, ALogP 1.65, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)NO)cc1
InChIKey: CYDZPIZPTPHWDD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.42, ALogP 0.87, HBA 7, HBD 3, PSA 131.03, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)CC(N)C(=O)NO)cc1
InChIKey: UOAUOOSBTBZJIS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.3, ALogP -0.7, HBA 6, HBD 3, PSA 118.72, QED 0.48
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3noc4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: IHTFQIMRRQEUKB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 588.66, ALogP 6.15, HBA 6, HBD 0, PSA 96.19, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC
InChIKey: TWVXDJSEKDRXKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.36, ALogP 3.94, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3cn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: NDMKAESGNQHGID-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 614.75, ALogP 6.89, HBA 5, HBD 0, PSA 75.09, QED 0.18
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OC
InChIKey: DFMLKCNZXJFCBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 321.38, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3cncc4ccccc34)c2cc1OC
InChIKey: VLKHXGYXGJCXCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 332.36, ALogP 3.94, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): NC(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: TZYXPQOEDPWOHU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.44, ALogP 1.44, HBA 6, HBD 3, PSA 109.49, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3nccc4ccccc34)c2cc1OC
InChIKey: CCFFFEGDTIMEEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.36, ALogP 3.94, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccccc1)C(=O)NO
InChIKey: UDYKJHQVNSKFHV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.52, ALogP 3.31, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCCN1CCC[C@H]2Cc3nc(N)ncc3C[C@@H]21
InChIKey: TUFADSGTJUOBEH-GWCFXTLKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): CC(N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: XIOQDQAMCAXVAV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 350.4, ALogP 1.48, HBA 6, HBD 3, PSA 118.72, QED 0.54
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: SMVMSLPPAGGLDL-NDCZGEOTSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 485.67, ALogP 2.16, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@H](C)NC(=O)CC(O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: ZGMYTGYIYYKJAT-WMFSVHMFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 560.74, ALogP 2.24, HBA 6, HBD 5, PSA 153.7, QED 0.21
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@H](C)NC(=O)CC(O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: PNRVXOAJKBQGEC-LUTDTAAUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 639.88, ALogP 2.52, HBA 7, HBD 5, PSA 174.01, QED 0.14
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@@H](C)NC(=O)CC(OP(=O)(O)O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: VNXVOZGOEMVKRY-OEPOVDHGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 606.7, ALogP 2.16, HBA 7, HBD 6, PSA 200.23, QED 0.13
Compound (SMILES): CC(C)CCC(=O)NC(=O)C(C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: PPBYOYVKPHUFEE-WFTNQEEHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 625.85, ALogP 2.18, HBA 7, HBD 6, PSA 182.8, QED 0.13
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CCC(=O)NC(C)C(=O)N[C@H](CCC(=O)O)CC(C)C)CC(C)C)C(C)C)C(C)C
InChIKey: WPXSELIMAKFHKL-KPAIUBFDSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 653.91, ALogP 3.53, HBA 6, HBD 6, PSA 182.8, QED 0.1
Compound (SMILES): O=C(NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TTXZWLDILJPYPT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.5, ALogP 3.05, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: XYKIOHRETKWUIG-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.52, ALogP 3.26, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): Cc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: XUNKRLKCJXEWLI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 262.32, ALogP 3.59, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CC(=O)NC(C)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: JSZJOMOAWAHHBK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.5, ALogP 2.01, HBA 6, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCCc1ccccc1)C(=O)NO
InChIKey: IXBLAZNLURBEMT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 454.55, ALogP 3.35, HBA 6, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1
InChIKey: UYAJDVNLQJVRHD-SCLBCKFNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: In vitro binding affinity towards human adenosine deaminase (ADA)
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 339.39, ALogP 2.53, HBA 5, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1
InChIKey: XDOYKZRVNGADOA-GNKBHMEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 520.63, ALogP 4.33, HBA 6, HBD 5, PSA 128.12, QED 0.25
Compound (SMILES): CN(C)C(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: UPPWLWGJBCEKOO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.45, ALogP 2.08, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCc2ccccc2)cn1
InChIKey: ZUYUIKKHHBEVHL-GFCCVEGCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: In vitro binding affinity towards human adenosine deaminase (ADA)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 259.31, ALogP 1.15, HBA 4, HBD 2, PSA 81.14, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: OIRDTQYFTABQOQ-UHTZMRCNSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): NC(N)=Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1
InChIKey: CKJGKHXCUDWFDC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibitory concentration against adenosine deaminase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.48, ALogP 3.26, HBA 6, HBD 4, PSA 118, QED 0.32
Compound (SMILES): CN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)ncc2C1
InChIKey: MXDNCXSBIMPXLA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.57, ALogP 3.73, HBA 5, HBD 2, PSA 84.14, QED 0.53
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(C)ncc2C1
InChIKey: HKBFAJQLEHSBTM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.63, ALogP 5.23, HBA 4, HBD 1, PSA 58.12, QED 0.42
Compound (SMILES): CCCN1COC[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: ZFSOBPVEIKTNQS-CHWSQXEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N)cc(N)c1
InChIKey: SPVDOKWJUZDOCX-QKDODKLFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.66, ALogP 4.08, HBA 6, HBD 5, PSA 139.7, QED 0.26
Compound (SMILES): CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NC(=O)CN1CCCC1)C(=O)NO
InChIKey: WGRMVARLTSCXRH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.54, ALogP 1.73, HBA 7, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): NC(=O)c1cn(C(CO)CCc2cccc3ccccc23)cn1
InChIKey: URGFTPMACWKJKU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibitory concentration against adenosine deaminase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.37, ALogP 2.3, HBA 4, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2n[nH]cc2C1
InChIKey: KHDCGMWSBNKZBB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 430.6, ALogP 4.86, HBA 3, HBD 2, PSA 61.02, QED 0.45
Compound (SMILES): COc1ccc2c(Cc3ccc(Cl)cc3)cc(CC(=O)O)cc2c1
InChIKey: MEXZUEHOTWFTEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.81, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): OCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: YPPYEXHRTUYXEX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 245.24, ALogP 1.14, HBA 5, HBD 3, PSA 91.26, QED 0.64