lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-RKBVRRORSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): CC(c1cccc2ccccc12)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VTSXTPMKHFFGTJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.57, ALogP 4.78, HBA 3, HBD 4, PSA 82.19, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BWQNSMPVLDMOJV-CQJMVLFOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 604.66, ALogP 0.38, HBA 6, HBD 6, PSA 203.79, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVCICMZJXNZUCN-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 634.73, ALogP 1.26, HBA 6, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-HSGWZQNQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: KQYGUXCNMQFLRN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.52, ALogP 2.4, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-VAMGGRTRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Ability to inhibit Trypsin was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC=O)CCCN=C(N)N
InChIKey: RXOVUNCDSXLICR-PWRODBHTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Ability to inhibit Trypsin was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 516.64, ALogP 1.24, HBA 6, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: DLPMVUPWUJUTCG-MBNYWOFBSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat sorbitol dehydrogenase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.43, ALogP 1.63, HBA 8, HBD 1, PSA 95.34, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C)cccc23)cc1
InChIKey: JFQFSHSHMHJPSW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.54, ALogP 4.07, HBA 6, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-ZJOUEHCJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.64, ALogP 3.54, HBA 5, HBD 1, PSA 91.54, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1OC
InChIKey: NHIZHIQMHLZUQZ-CABCVRRESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=160-430
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 247.38, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1cccc(O)c1
InChIKey: SGAIAYHFAITRSL-CABCVRRESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]-8-OH-DPAT as radioligand; range=2.2-3.2
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-XUVXKRRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Ability to inhibit Trypsin was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): COc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LUBRVLUNYNBWGR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.43, ALogP 2.72, HBA 6, HBD 3, PSA 124.35, QED 0.58
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: PTAXYASOBQJNTL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-VWPQPMDRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: KWWNNPAPYSJGQH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.59, ALogP 3.65, HBA 9, HBD 2, PSA 139.54, QED 0.22
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1O
InChIKey: LARFBOKVMNMLSW-KGLIPLIRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=100-230
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: FDATUBLGQYKORE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)[C@@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-OBIJOXKXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: WNDDPKPZKRDDOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 453.65, ALogP 6.71, HBA 5, HBD 2, PSA 72.55, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XOGJUNSORVLOQY-JEQOYQROSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 592.65, ALogP 0.23, HBA 6, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2cnn3-c2ccccc2)cc1
InChIKey: GTRSMAWFAMXNCF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.57, ALogP 3.34, HBA 9, HBD 2, PSA 139.54, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: TVRLHUWRJSTBAB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.52, ALogP 2.19, HBA 9, HBD 2, PSA 139.54, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1
InChIKey: DWBZTKJXPJGGSU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 455.49, ALogP 2.59, HBA 7, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): O=C(O)CC1Sc2ccccc2NC1=O
InChIKey: QWXLTZQRYJBZQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.25, ALogP 1.57, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-SQOVJYTMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1N
InChIKey: UCRBSVWDZRQGAS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.69, ALogP 6.95, HBA 6, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): COc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: LJRZTUYWOPFKKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 344.42, ALogP 2.43, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: CIUYZEMTWPMSNU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.41, ALogP 2.24, HBA 6, HBD 3, PSA 124.35, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CNc1ccccc1
InChIKey: YQBGAGYLFPRNEM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 252.27, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: RPOHBDSRTDJNFN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: VNWVSPQAFZAGQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 469.65, ALogP 6.42, HBA 6, HBD 3, PSA 92.78, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-FODJJAHYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-DJKXOVBDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: OKUPGFDLSGBQRZ-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 483.67, ALogP 6.2, HBA 6, HBD 3, PSA 92.78, QED 0.41
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C(c1ccccc1)c1ccccc1
InChIKey: RSRFAHTWPLPZSJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.58, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.28
Compound (SMILES): O=C(O)C(Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: CRUVAUSVWLATAE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.28, ALogP 2.31, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CCCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-LOLMJFKOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): CS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-SVNGMSFNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CCCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-KGEMVMTLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CTFXGZSHNLIYDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome Cytochrome P3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.23, ALogP 4.16, HBA 4, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(C(F)(F)F)cc23)cc1
InChIKey: BYFPJSOGSJVRJE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4ccccc4)cccc23)cc1
InChIKey: JRKVJTDYMGJJAK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.6, ALogP 4.82, HBA 7, HBD 2, PSA 121.72, QED 0.21
Compound (SMILES): C[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-UFKXBGGNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C
InChIKey: PEYTUVXFLCCGCC-YGHSORLUSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Mus musculus
UniProt: P23298
Assay: Inhibition of [3H]- PDBu binding to peptide D of mouse skin Protein kinase C eta
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 451.66, ALogP 4.81, HBA 3, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): Cc1ccc(C2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: OBHCEADEAPCRBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.49, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: GKDAXRUOVHMLSA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.4, ALogP 3.92, HBA 7, HBD 2, PSA 121.72, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: ULIBGNMOWDICPU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.31, ALogP 2.95, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(I)cccc23)cc1
InChIKey: ZYBCZOFEUHHWME-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.4, ALogP 3.76, HBA 7, HBD 2, PSA 121.72, QED 0.19
Compound (SMILES): CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: QZWHWHNCPFEXLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 3.64, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1
InChIKey: HDDSHPAODJUKPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.36, ALogP 3.89, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1
InChIKey: FOEFMWUQXMNIHK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 335.45, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: HKBQMUGJGVGZIB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.59, ALogP 0.82, HBA 6, HBD 4, PSA 150.38, QED 0.33
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): C=CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC=C)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: FPXKTABMRKRDJN-DBGXEVAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 639.8, ALogP 6.49, HBA 9, HBD 2, PSA 94.72, QED 0.11
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CO)cc3c3c4c(c5c6cc(CO)ccc6n2c5c31)C(=O)NC4
InChIKey: SIBOQVCECFIQAO-YMUMJAELSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.53, ALogP 2.64, HBA 9, HBD 4, PSA 135.18, QED 0.27
Compound (SMILES): COC(=O)C1CCCN1C(=O)[C@H](CC(C)C)N[C@H](C#N)[C@@H](N)Cc1ccccc1
InChIKey: XFIFYSDGOLDFKE-GURQWTFNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase M.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 400.52, ALogP 1.62, HBA 6, HBD 2, PSA 108.45, QED 0.61
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC1CCC3N1
InChIKey: ZUBTZRPXJLZWKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: compound was tested for binding affinity against sigma sites in guinea pig membrane using [3H]- -(+) -3-PPP as the radioligand
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.27, ALogP 2.52, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: SWEUQJQJCWSLBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 99.3 nM (pChEMBL 7)
Descriptors: MW 380.44, ALogP 5.17, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against GST-hARLBD was measured in SC-3 cell by using [3H]testosterone as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(C#N)[C@@H](N)Cc1ccccc1
InChIKey: GQEZCZNIPDHDLS-KSCSMHSMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase M.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 0.71, HBA 6, HBD 3, PSA 114.16, QED 0.43
Compound (SMILES): CC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: LNJHASBKWJLOSC-ZQUSMLRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 649.74, ALogP 2.96, HBA 8, HBD 5, PSA 138.72, QED 0.29
Compound (SMILES): N=C(N)NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3C1(CCN2CC1CC1)[C@H]4O5
InChIKey: UPVIZTSWVQCULU-JOXXKNRASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The binding affinity on kappa-opioid receptor using [3H]- U-69,593 as radioligand
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 692.82, ALogP 1.9, HBA 9, HBD 8, PSA 183.55, QED 0.15
Compound (SMILES): O=C(NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)C1=C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5)OCc1ccccc1
InChIKey: KMSCRBUSFBVFLD-COTKPVQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The binding affinity on kappa-opioid receptor using [3H]- U-69,593 as radioligand
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 782.89, ALogP 4.77, HBA 10, HBD 6, PSA 159.98, QED 0.15
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HBUBKKRHXORPQB-UUOKFMHZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: VFPYMAAKRGRXBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 394.47, ALogP 5.56, HBA 2, HBD 1, PSA 36.1, QED 0.44
Compound (SMILES): COC(=O)[C@@H](NC(C#N)[C@@H](N)Cc1ccccc1)C(C)C
InChIKey: CNMMIYOITUYCNC-LWEDLAQUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase M.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 289.38, ALogP 1.24, HBA 5, HBD 2, PSA 88.14, QED 0.74
Compound (SMILES): CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CMAAJKFJPMUHEN-ZTALTGERSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of Mixed lineage kinase 2(MLK2)
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 671.88, ALogP 7.72, HBA 9, HBD 2, PSA 94.72, QED 0.11
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: SCMLRESZJCKCTC-KMYQRJGFSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of MLK2 (unknown origin) after 20 mins in presence of [33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 615.78, ALogP 6.16, HBA 9, HBD 2, PSA 94.72, QED 0.21
Compound (SMILES): CCCCC(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KPZOPIJZBRPMTK-CZEMMQRTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.71, ALogP 1.06, HBA 6, HBD 7, PSA 212.58, QED 0.12
Compound (SMILES): CCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-BNZCWLHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CCOCc1ccc2c(c1)c1c3c(c4c5cc(COCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CVXZWDPKRAIHOI-KMYQRJGFSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of Mixed lineage kinase 2(MLK2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.64, ALogP 4.73, HBA 9, HBD 2, PSA 113.18, QED 0.27
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: JAKRKKAOZPPTDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 419.57, ALogP 4.72, HBA 3, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCCc1ccccc1
InChIKey: SOTXRBRECFGWCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 348.47, ALogP 5.39, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(CCC3c4ccccc4C(=O)N3C)CC2)cc1
InChIKey: JSGIEHICMIFPBV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 365.48, ALogP 3.03, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): CN1C(=O)c2ccccc2C1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XWNSNFBCWKDIED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.9, ALogP 3.68, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(CCC3c4ccccc4C(=O)N3C)CC2)cc1C
InChIKey: XFXYHGUUKCNNDR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 363.51, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): Fc1ccc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: TYLIVIWKWHWCFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.47, ALogP 5.39, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YJWKPDMZHMZMRC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.48, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: AKWXGGSILJVTDG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.53, ALogP 1.63, HBA 6, HBD 4, PSA 142.54, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1
InChIKey: WHYWZOSKHMUDHU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 351.45, ALogP 2.69, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
InChIKey: NAFNDRDUGFOXIC-UPVQGACJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]-PDBu from human recombinant Protein kinase C delta
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 402.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: YUBVMRWUYHONDP-ZQUSMLRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The binding affinity on kappa-opioid receptor using [3H]- U-69,593 as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 650.78, ALogP 2.37, HBA 9, HBD 6, PSA 147.67, QED 0.25
Compound (SMILES): COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIKey: NFGXHKASABOEEW-LDRANXPESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.48, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N[C@@H](C#N)[C@@H](N)Cc1ccccc1
InChIKey: XFIFYSDGOLDFKE-MUGJNUQGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase M.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.52, ALogP 1.62, HBA 6, HBD 2, PSA 108.45, QED 0.61
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC
InChIKey: FKRBSORUVOGNEK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.54, ALogP 5.07, HBA 5, HBD 0, PSA 43.29, QED 0.51
Compound (SMILES): Cn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21
InChIKey: UPJCRKMBZZSXEY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 281.31, ALogP 3.46, HBA 3, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCC3CCN(C(=N)N)CC3)c2=O)cc1
InChIKey: FYBMKIHEKBWKGO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.59, ALogP 0.99, HBA 6, HBD 4, PSA 150.38, QED 0.35
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: SQQFOBWKPOREAO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.33, ALogP 4.41, HBA 3, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(F)cc3)c12
InChIKey: UQNGOLQNCCYWJR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.4, ALogP 1.36, HBA 7, HBD 2, PSA 117.42, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3snc(C)c23)cc1
InChIKey: CBFHYDZLOMACOM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.55, ALogP 2.92, HBA 9, HBD 2, PSA 134.61, QED 0.3
Compound (SMILES): CC(c1ccc(-c2ccccc2)cc1)C(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-ZNZMXDNOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)CC1CS
InChIKey: KLCDUNQMSZJEDY-LYKKTTPLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme ACE)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-ONTIZHBOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): O=C1NC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: QVEVPLLBXFALKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.87, ALogP 3.34, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C1NC(CCN2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: AIKAECUQHAATGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 321.42, ALogP 2.68, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: CFBZFBMYIQZREO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against serine protease FXa
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 457.53, ALogP 1.14, HBA 8, HBD 2, PSA 160.37, QED 0.18
Compound (SMILES): Cc1ccnc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)c1
InChIKey: DQPPITADMDONIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 336.44, ALogP 2.39, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): CCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: XIKCRRWSJXYZMA-DBGXEVAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 643.83, ALogP 6.94, HBA 9, HBD 2, PSA 94.72, QED 0.13
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4
InChIKey: SIHPNVHZKXZMMW-DBGXEVAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of Mixed lineage kinase 2(MLK2)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 643.83, ALogP 6.94, HBA 9, HBD 2, PSA 94.72, QED 0.19
Compound (SMILES): COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: MDAFGVXLBFQEJH-OJXBSAKDSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of Mixed lineage kinase 2(MLK2)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.59, ALogP 3.95, HBA 9, HBD 2, PSA 113.18, QED 0.32
Compound (SMILES): CCCN(CCC)C1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory activity against [125I]- NCQ298 binding to dopamine receptor D2 in Sf 9 cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Fc1ccc2c(CCCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIKey: RKKLLFDATFBVDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.06, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3onc(C)c23)cc1
InChIKey: ZZVSRSRVYMQUCW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.48, ALogP 2.45, HBA 9, HBD 2, PSA 147.75, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-SJBKTWHCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CCS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-RRUDZPKISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-MGAMHGSISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-YYDZWWTMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92