lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccccc2)cnn1C1CCN(Cc2ccccc2)CC1
InChIKey: IBMJCDACSWDYQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIKey: ATFBEKGTULYWDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.49, ALogP 3.54, HBA 7, HBD 2, PSA 85.09, QED 0.62
Compound (SMILES): O=C(O)CCCC(=O)N1c2ccccc2CC1C(=O)O
InChIKey: UXOWSMLTNJZPCC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 277.28, ALogP 1.28, HBA 3, HBD 2, PSA 94.91, QED 0.85
Compound (SMILES): Cc1nnn(C2CCN(Cc3ccccc3)CC2)c1-c1ccccc1
InChIKey: XWXQDIUFNJEKBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.45, ALogP 4.09, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(n3nccc3-c3ccccc3)CC2)cc1
InChIKey: PRJNFNOLHGROQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.44, ALogP 4.39, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1nn(C2CCN(Cc3ccccc3)CC2)cc1-c1ccccc1
InChIKey: RFIMVYUKZRXUJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cc1cccc(Cc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)no2)c1
InChIKey: LXHVEKHVIYKCLN-MYKRZTLLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 603.72, ALogP 4.23, HBA 8, HBD 2, PSA 143.73, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: DJMMMRBLBPPJRD-FQEVSTJZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 490.5, ALogP 2.71, HBA 9, HBD 2, PSA 146, QED 0.36
Compound (SMILES): c1ccc(CN2CCC(n3nnc(-c4ccccc4)n3)CC2)cc1
InChIKey: DWESQFNWEXIRSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.41, ALogP 3.18, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Nc1ccncc1
InChIKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccc(N)cc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: OQHRPJHBPQDYML-HBMCJLEFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (human fibroblast collagenase)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 525.67, ALogP 1.24, HBA 7, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): Cc1nn(C2CCN(Cc3cccc(Cl)c3)CC2)cc1-c1ccccc1
InChIKey: UGAZJRFHXXPSOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.91, ALogP 5.35, HBA 3, HBD 0, PSA 21.06, QED 0.62
Compound (SMILES): Cc1nn(C2CCN(Cc3cccc(C#N)c3)CC2)cc1-c1ccccc1
InChIKey: RXSODUHUZZRAAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.47, ALogP 4.57, HBA 4, HBD 0, PSA 44.85, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)cnn1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: VIGLYHYRWJDUPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.91, ALogP 5.35, HBA 3, HBD 0, PSA 21.06, QED 0.62
Compound (SMILES): Cc1c(-c2ccccc2)cnn1C1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: FBJIUWHTOIOHGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.47, ALogP 4.57, HBA 4, HBD 0, PSA 44.85, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: VNMYAZZOBUZBSF-JYJNAYRXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.63, ALogP 1.26, HBA 8, HBD 2, PSA 151.57, QED 0.48
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2nccs2)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: SQXQXPOVONSJCL-QHCPKHFHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 511.43, ALogP 6.46, HBA 4, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): COc1ccc2c(c1)CC(Cc1ccncc1)C2=O
InChIKey: HKUPXKYZDOQZHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 253.3, ALogP 2.69, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): Cc1cc(-c2ccccc2)n(C2CCN(Cc3ccccc3)CC2)n1
InChIKey: AHVVCJSEQJZGNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.46, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to his-tagged JAK2 (826 to 1132 residues) (unknown origin) assessed as dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd ~ 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(Cc2ccccc2)o1
InChIKey: BLMZZFJXBMPCNS-QFIPXVFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 504.52, ALogP 2.63, HBA 9, HBD 2, PSA 146, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(-c2cccnc2)o1
InChIKey: MIMQCQAIKHAMBV-IBGZPJMESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 491.48, ALogP 2.1, HBA 10, HBD 2, PSA 158.89, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: LAJJKGIZTCCOHY-NRFANRHFSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 496.31, ALogP 6.35, HBA 2, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): Cc1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: JLXCKDPHJYBMIV-QFIPXVFZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.34, ALogP 5.64, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CC(C)c1nnc(C(=O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(N)c2=O)C(C)C)o1
InChIKey: RUXKDOVSNSKYJL-KRWDZBQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 456.48, ALogP 2.16, HBA 9, HBD 2, PSA 146, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: ZNJDRRQIWBPUMA-FQEVSTJZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 445.3, ALogP 3.97, HBA 3, HBD 1, PSA 84.55, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)N(CC(=O)N[C@H](C(=O)c2nnc(C(C)(C)C)o2)C(C)C)C1=O
InChIKey: JQWWUMBSSFAKGN-JSGCOSHPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.5, ALogP 1.66, HBA 7, HBD 2, PSA 134.5, QED 0.48
Compound (SMILES): c1ccc(CN2CCC(n3nnnc3-c3ccccc3)CC2)cc1
InChIKey: WRQPPYQGOCMHJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 319.41, ALogP 3.18, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2cccnc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: LFNDZAHAHBKVLC-INIZCTEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 453.5, ALogP 1.59, HBA 10, HBD 2, PSA 158.89, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)nnn1C1CCN(Cc2ccccc2)CC1
InChIKey: VUXXDICFUUFOIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.45, ALogP 4.09, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: DWWNQQVCOSBOCY-MJGOQNOKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 494.55, ALogP 2.33, HBA 7, HBD 3, PSA 150.29, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: DTTPNOZPVNDFEZ-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.32, ALogP 5.33, HBA 2, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): Cc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccccc1
InChIKey: PJMOAMQVWVRXEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.46, ALogP 4.76, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1
InChIKey: FHXRYAIHDBTIAR-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 472.77, ALogP 5.44, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIKey: DGOKLJDKDDKOQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.46, ALogP 3.67, HBA 7, HBD 2, PSA 85.09, QED 0.66
Compound (SMILES): Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)C(C)C)o2)c1
InChIKey: OURIYGWWUSWKFS-QHCPKHFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 518.55, ALogP 2.94, HBA 9, HBD 2, PSA 146, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: KVWJBZIAQJUWOO-NRFANRHFSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 473.31, ALogP 5.24, HBA 4, HBD 1, PSA 100.75, QED 0.36
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1
InChIKey: XDTTYVCUSUPDCP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.44, ALogP 2.66, HBA 6, HBD 2, PSA 107.08, QED 0.57
Compound (SMILES): CCCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: YMFIEEDSYBYONP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.67, ALogP 1.66, HBA 7, HBD 4, PSA 186.64, QED 0.14
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FJWYGBMIEHDNAL-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 474.36, ALogP 3.28, HBA 7, HBD 0, PSA 72.19, QED 0.67
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: GXOMMGAFBINOJY-SLINCCQESA-M
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): c1ccc(CN2CCC(n3cc(-c4ccccc4)nn3)CC2)cc1
InChIKey: BVDQINYYEZPHTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 318.42, ALogP 3.78, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): N#Cc1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: KTMNMQVRGVRWAC-QFIPXVFZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.33, ALogP 5.2, HBA 3, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): N#Cc1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: UJSJMYCCGWUGRX-QFIPXVFZSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.33, ALogP 5.2, HBA 3, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: XKDCZUJYJWQXCC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 610.65, ALogP 3.87, HBA 9, HBD 2, PSA 153.42, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: QDGOYXPNZITITQ-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 446.31, ALogP 5.47, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)s1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: IUZFULCSXKIQNJ-SFHVURJKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 513.24, ALogP 6.16, HBA 3, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: ZDLZMHXWJCQGTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.44, ALogP 3.66, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): [O-][S+](Cc1[nH]c2ccc(Cl)cc2c1Sc1ccccc1)c1ccccc1
InChIKey: JSXXSKIISLBDCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 397.95, ALogP 6.28, HBA 2, HBD 1, PSA 38.85, QED 0.4
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(C)cc4)c3c2C)cc1
InChIKey: JKTQWOIHXZTAKK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.5, ALogP 5.8, HBA 5, HBD 1, PSA 51.97, QED 0.47
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(-c5ccccc5)cc4)c3c2C)cc1
InChIKey: XAOACLDLTVRCIY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.56, ALogP 7.08, HBA 4, HBD 0, PSA 39.94, QED 0.3
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(C(=O)O)ccc3o2)c1=O
InChIKey: WCVIFBQCHLWPOT-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.52, ALogP 3.08, HBA 9, HBD 3, PSA 170.41, QED 0.23
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: NRQHTMSZGJNRAV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.64, ALogP 1.27, HBA 7, HBD 4, PSA 186.64, QED 0.15
Compound (SMILES): CCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: GJSJMIGODCCFKZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.61, ALogP 0.88, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): CCOc1nc2c(n1Cc1ccc(O)c(Cl)c1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: UAJQAVJNONLDIT-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.91, ALogP 3.26, HBA 7, HBD 1, PSA 83.19, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: SCLZRKVZRBKZCR-SLINCCQESA-M
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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): N#Cc1ccccc1CN(C(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UKMPXMCKBVOOOJ-QFIPXVFZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 453.33, ALogP 5.2, HBA 3, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(OC)c(OC)c2)c2ncn(C(C)C)c2n1
InChIKey: UGEYGBMCWLIANH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.52, ALogP 3.55, HBA 8, HBD 2, PSA 94.32, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccnc1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: VMHMNKZZQSDIIU-FQEVSTJZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.3, ALogP 4.73, HBA 3, HBD 1, PSA 70.5, QED 0.59
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1
InChIKey: BYERGKHVKYCCJM-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.63, ALogP 2.51, HBA 6, HBD 3, PSA 120.5, QED 0.39
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccncc4)c3c2C)cc1
InChIKey: OANBTGKJHUJKGH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.88, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: GAWJSQPTHATQCK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 583.58, ALogP 3.56, HBA 10, HBD 2, PSA 159.41, QED 0.19
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: YGRSMPVCBHOYMS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccc(OC)cc2c1
InChIKey: KHDAJCWJBINHPW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.61, ALogP 1.26, HBA 6, HBD 4, PSA 177.41, QED 0.17
Compound (SMILES): CCOc1nc2c(n1Cc1ccc(OC)c(Cl)c1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: APACFKOSOIIXDU-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 443.94, ALogP 3.56, HBA 7, HBD 0, PSA 72.19, QED 0.68
Compound (SMILES): CCOc1nc2c(n1Cc1ccc(OC)c(Br)c1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: LUSMKVRUULITST-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 488.39, ALogP 3.67, HBA 7, HBD 0, PSA 72.19, QED 0.62
Compound (SMILES): Cc1cccc(OCCNc2ccncc2)c1
InChIKey: FHGHOJUMTKRSCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 228.29, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CN(c1cccc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1
InChIKey: QNSIKAKIUZRPEO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.47, ALogP 3.4, HBA 5, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): O=C(O)C(CCC(=O)N1c2ccccc2CC1C(=O)O)CCc1ccccc1
InChIKey: YDLSLXIGMPNXTQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.43, ALogP 3.14, HBA 3, HBD 2, PSA 94.91, QED 0.73
Compound (SMILES): OCC(O)CO
InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 92.09, ALogP -1.67, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2cc1OC
InChIKey: CBTQGSCTTKCCKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.65, ALogP 0.65, HBA 8, HBD 4, PSA 195.87, QED 0.14
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CCc3ccccc3)CC(=O)O)cc2cc1OC
InChIKey: VGVLXAUAUKZVFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 585.68, ALogP 1.71, HBA 7, HBD 4, PSA 186.64, QED 0.12
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1
InChIKey: AQRLDBGCWSEIIY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 498.46, ALogP 5.02, HBA 6, HBD 1, PSA 94.86, QED 0.4
Compound (SMILES): CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: GJHFFXDICUJTII-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 385.47, ALogP 3.26, HBA 4, HBD 1, PSA 64.59, QED 0.73
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: UTMKXMAVCNRTBJ-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 465.94, ALogP 3.56, HBA 7, HBD 1, PSA 83.19, QED 0.6
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Br)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: YBNRNXVMEOLRGD-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 510.39, ALogP 3.67, HBA 7, HBD 1, PSA 83.19, QED 0.55
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
InChIKey: KHJNUJLYIHQWQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity to inhibit HIV-1 Reverse transcriptase activity in WT IIIB
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.78, ALogP 2.75, HBA 3, HBD 2, PSA 93.02, QED 0.77
Compound (SMILES): O=C(O)CCCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: YXOHUVNDEFWHIU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.44, ALogP 2.55, HBA 4, HBD 1, PSA 73.74, QED 0.89
Compound (SMILES): O=C(O)CCCCCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: ZMQYECIGILMMEL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.5, ALogP 3.33, HBA 4, HBD 1, PSA 73.74, QED 0.74
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: QJTMDUFVKLGAAJ-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.61, ALogP 1.51, HBA 8, HBD 3, PSA 157.97, QED 0.49
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: XWDXWBALIUAPLO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.49, ALogP 4.13, HBA 6, HBD 1, PSA 94.86, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2CCC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: MRIIEPZJIMUDLC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 448.53, ALogP 4.71, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)ccc2c1
InChIKey: FZDRKLBZCKVIOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.61, ALogP 1.26, HBA 6, HBD 4, PSA 177.41, QED 0.17
Compound (SMILES): COc1cccc(CN2CCCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C2=O)c1
InChIKey: MFVLPBRDCDYGNT-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 533.52, ALogP 1.91, HBA 6, HBD 4, PSA 154.5, QED 0.34
Compound (SMILES): [O-][S+](Cc1[nH]c2ccccc2c1Sc1ccccc1)c1ccccc1
InChIKey: WEJMICDBYIOXOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.51, ALogP 5.63, HBA 2, HBD 1, PSA 38.85, QED 0.47
Compound (SMILES): CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIKey: FADFGCOCHHNRHF-VAWYXSNFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 332.48, ALogP 5.6, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CCNC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: FFYMNTRRFVIFCL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 582.59, ALogP 3.13, HBA 9, HBD 3, PSA 162.21, QED 0.21
Compound (SMILES): NC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: VAOGLIYVHPRMHX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 554.54, ALogP 2.48, HBA 9, HBD 3, PSA 176.2, QED 0.23
Compound (SMILES): CCOC(=O)C1Cc2ccccc2N1C(=O)[C@H](C)C[C@@H](C)C(=O)O
InChIKey: FYGXHTCBEFEFEV-IQQIRFCMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.38, ALogP 2.25, HBA 4, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): CCOC(=O)[C@H](C)C[C@@H](C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: NVXFXLSOGLFXKQ-IQQIRFCMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 333.38, ALogP 2.25, HBA 4, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)CC2)cc1
InChIKey: JUUIWALEUOELHW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.51, ALogP 2.07, HBA 4, HBD 3, PSA 127.79, QED 0.48
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCN(C(=O)CCC(=O)O)CC3)CC2)cc1
InChIKey: WLQJQALAABBADP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.48, ALogP 1.68, HBA 4, HBD 3, PSA 127.79, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: FBSKDDHRSQBRNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.2, ALogP -0.04, HBA 11, HBD 6, PSA 249.41, QED 0.21
Compound (SMILES): O=C1/C(=C\c2ccncc2)Cc2ccccc21
InChIKey: UFLITIQLRTXBDW-LCYFTJDESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PPWQAOVOMPHJDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.36, ALogP 4.84, HBA 6, HBD 2, PSA 75.86, QED 0.56
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: MMRLXTCMJMOLTL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.62, ALogP 2.11, HBA 8, HBD 2, PSA 145.94, QED 0.54
Compound (SMILES): Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)o2)c1
InChIKey: FPGAGACTKJTPFT-MYKRZTLLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 603.72, ALogP 4.23, HBA 8, HBD 2, PSA 143.73, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(C(C)(C)C)cc2)C1=O
InChIKey: KIFQSOOTOUCFGO-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.6, ALogP 3.2, HBA 5, HBD 4, PSA 145.27, QED 0.35
Compound (SMILES): CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIKey: LGZSMXJRMTYABD-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 304.43, ALogP 4.82, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIKey: OQWKEEOHDMUXEO-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.38, ALogP 4.04, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): C[C@H](C[C@@H](C)C(=O)N1c2ccccc2CC1C(=O)O)C(=O)O
InChIKey: QYGJWRUSSRDNLQ-NJEVMQCVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 305.33, ALogP 1.78, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: VDUVBBMAXXHEQP-SLINCCQESA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: KETUIFDBIVHUIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.59, ALogP 1.25, HBA 5, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): Nc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)C2)c(=O)[nH]1
InChIKey: KKHRRYOJOJNVLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 521.2, ALogP 0.66, HBA 10, HBD 6, PSA 240.18, QED 0.21
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: PMELCRDEYCUFNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.47, ALogP 3.53, HBA 6, HBD 2, PSA 75.86, QED 0.68
Compound (SMILES): CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(Cl)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OOGXDFNXHZHQNF-YADHBBJMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.98, ALogP 4.56, HBA 5, HBD 0, PSA 53.73, QED 0.53
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: JSYDATVLSRQWAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 487.54, ALogP -1.28, HBA 8, HBD 4, PSA 195.87, QED 0.15
Compound (SMILES): CCN1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: QYVIVSNKIUQWOU-NGSHPTGOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 481.59, ALogP 2.18, HBA 6, HBD 5, PSA 122.13, QED 0.29
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCc4ccccc4C3C(=O)O)cc2cc1OC
InChIKey: CMXZJNKISXRUIC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 583.67, ALogP 1.77, HBA 7, HBD 4, PSA 186.64, QED 0.15
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3Cc4ccccc4C3C(=O)O)cc2cc1OC
InChIKey: BKACYIXWKWBJTF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 569.64, ALogP 1.73, HBA 7, HBD 4, PSA 186.64, QED 0.15
Compound (SMILES): Cn1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: JDSJDASOXWCHPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 222.27, ALogP 0.66, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CCn1c(=S)n(C)s/c1=N\c1cccnc1
InChIKey: SKLFEJQSUNHSGH-XFXZXTDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.37, ALogP 2.26, HBA 6, HBD 0, PSA 35.11, QED 0.77