lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): Cc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: KAMSHHHKVKJGLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.41, ALogP 3.07, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to stimulate binding to kappa-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6 nM nor-binaltorphimine (nor-BNI)
Measurement: ED50 = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cncc(Cl)c3)C(=O)CC2)cc1
InChIKey: IXSDWULMLBIFIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)CC2)cc1
InChIKey: PKMFIFDWBWWDIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 313.38, ALogP 2.76, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: In vitro HMG-CoA reductase inhibitory activity to inhibit cellular steroidgenesis in Hep G2 cells (human hepatoma cell line)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(Oc3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: JPWYHHBGIBBALT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 364.37, ALogP 3.52, HBA 4, HBD 0, PSA 60.44, QED 0.83
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)CC2)cc1
InChIKey: WVMKHZFGKXZRFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 330.38, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: WDRBPLXHBTYNRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.41, ALogP 2.84, HBA 5, HBD 3, PSA 98.05, QED 0.76
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: PWXGOQREGLRIRB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.49, ALogP 3.84, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: ULFYMTMZNITFSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 348.37, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1O
InChIKey: YZDAHKBHIGEAAB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.41, ALogP 3.18, HBA 5, HBD 3, PSA 98.05, QED 0.81
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VUYZAOCZFHLOER-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.35, ALogP 2.06, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): COc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C
InChIKey: SMLJPKAFENVMOT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.43, ALogP 3.49, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): NS(=O)(=O)Oc1ccc(Br)cc1
InChIKey: BLGCEUZOXJETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 252.09, ALogP 1.03, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIKey: UUSSTJBDWHEZEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 328.46, ALogP 3.53, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCC1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C)C1=O
InChIKey: KMNYYAJYASNHCC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.54, ALogP 4.89, HBA 5, HBD 0, PSA 71.15, QED 0.56
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1Sc1ccc(Cl)cc1Cl
InChIKey: JRTOBKVVIBBEQD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 360.27, ALogP 5.26, HBA 4, HBD 0, PSA 41.61, QED 0.64
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)cc1Cl
InChIKey: CKUAWXYQQWMTHM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.2, ALogP 4.9, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): CC(c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
InChIKey: DUOHNSBKYJHAMQ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P04760
Assay: Inhibition of recombinant embryonic mouse muscle Nicotinic Acetylcholine Receptor (3 oocytes)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 3.22, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCCCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC
InChIKey: HYGDDAZDWVFISI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 525.54, ALogP 2.75, HBA 8, HBD 5, PSA 185.42, QED 0.09
Compound (SMILES): C=CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C
InChIKey: YTTZJSZVTIJCOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 493.46, ALogP 1.53, HBA 8, HBD 5, PSA 185.42, QED 0.1
Compound (SMILES): CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC
InChIKey: YISBMJFNRJBYJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 469.44, ALogP 1.19, HBA 8, HBD 5, PSA 185.42, QED 0.16
Compound (SMILES): CC(C)OP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC(C)C
InChIKey: ATAGEZTYYUWRSG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 497.49, ALogP 1.97, HBA 8, HBD 5, PSA 185.42, QED 0.15
Compound (SMILES): COP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC
InChIKey: VEWSCWAQAWNFDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 441.38, ALogP 0.41, HBA 8, HBD 5, PSA 185.42, QED 0.18
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCC(NP(=O)(O)O)C(=O)O)C2)cc1
InChIKey: UWCYLFSXUUUWGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.33, ALogP -0.89, HBA 6, HBD 7, PSA 207.42, QED 0.15
Compound (SMILES): COc1cc(Cn2cncc2CCN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CPUPJBLXXHGNPV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.03, ALogP 6.17, HBA 5, HBD 0, PSA 50.6, QED 0.26
Compound (SMILES): O=C1CN2CCc3cncn3Cc3ccc(CCCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIKey: PHGAACKWQSAJHR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 548.61, ALogP 6.36, HBA 5, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIKey: JNUGFGAVPBYSHF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Geranylgeranyl transferase type I
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.89, ALogP 3.31, HBA 5, HBD 0, PSA 65.16, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCN(C(=O)CC(=O)O)CC3)CC2)cc1
InChIKey: BTCYTWVGFPZKOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.45, ALogP 1.29, HBA 4, HBD 3, PSA 127.79, QED 0.41
Compound (SMILES): CCCCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC
InChIKey: HYGDDAZDWVFISI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.54, ALogP 2.75, HBA 8, HBD 5, PSA 185.42, QED 0.09
Compound (SMILES): C=CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C
InChIKey: YTTZJSZVTIJCOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 493.46, ALogP 1.53, HBA 8, HBD 5, PSA 185.42, QED 0.1
Compound (SMILES): CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC
InChIKey: YISBMJFNRJBYJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.44, ALogP 1.19, HBA 8, HBD 5, PSA 185.42, QED 0.16
Compound (SMILES): CC(C)OP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC(C)C
InChIKey: ATAGEZTYYUWRSG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 497.49, ALogP 1.97, HBA 8, HBD 5, PSA 185.42, QED 0.15
Compound (SMILES): COP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC
InChIKey: VEWSCWAQAWNFDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 441.38, ALogP 0.41, HBA 8, HBD 5, PSA 185.42, QED 0.18
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCC(NP(=O)(O)O)C(=O)O)C2)cc1
InChIKey: UWCYLFSXUUUWGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 413.33, ALogP -0.89, HBA 6, HBD 7, PSA 207.42, QED 0.15
Compound (SMILES): COc1cc(Cn2cncc2CCN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CPUPJBLXXHGNPV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of Rap1a in PSN-1 cells
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 569.03, ALogP 6.17, HBA 5, HBD 0, PSA 50.6, QED 0.26
Compound (SMILES): O=C1CN2CCc3cncn3Cc3ccc(CCCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIKey: PHGAACKWQSAJHR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of Rap1a in PSN-1 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.61, ALogP 6.36, HBA 5, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): CCCCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC
InChIKey: HYGDDAZDWVFISI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 525.54, ALogP 2.75, HBA 8, HBD 5, PSA 185.42, QED 0.09
Compound (SMILES): C=CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C
InChIKey: YTTZJSZVTIJCOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.46, ALogP 1.53, HBA 8, HBD 5, PSA 185.42, QED 0.1
Compound (SMILES): CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC
InChIKey: YISBMJFNRJBYJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 469.44, ALogP 1.19, HBA 8, HBD 5, PSA 185.42, QED 0.16
Compound (SMILES): CC(C)OP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC(C)C
InChIKey: ATAGEZTYYUWRSG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 497.49, ALogP 1.97, HBA 8, HBD 5, PSA 185.42, QED 0.15
Compound (SMILES): COP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC
InChIKey: VEWSCWAQAWNFDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 441.38, ALogP 0.41, HBA 8, HBD 5, PSA 185.42, QED 0.18
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCC(NP(=O)(O)O)C(=O)O)C2)cc1
InChIKey: UWCYLFSXUUUWGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.33, ALogP -0.89, HBA 6, HBD 7, PSA 207.42, QED 0.15
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FUQOTYRCMBZFOL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 3500000 nM (pChEMBL 2.4600000381469727)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
InChIKey: DUOHNSBKYJHAMQ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P09690
Assay: Inhibition of recombinant embryonic mouse muscle Nicotinic Acetylcholine Receptor (3 oocytes)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 3.22, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CC(c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
InChIKey: DUOHNSBKYJHAMQ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P04756
Assay: Inhibition of recombinant embryonic mouse muscle Nicotinic Acetylcholine Receptor (3 oocytes)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 3.22, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MECCFJNOAIXQAY-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.52, ALogP 3.22, HBA 4, HBD 6, PSA 149.2, QED 0.23
Compound (SMILES): O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: ZNNGNRAVHSUUKA-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 575.52, ALogP 3.73, HBA 5, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1
InChIKey: NTKXMIPSJBNQQD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.64, ALogP 4.02, HBA 5, HBD 2, PSA 79.6, QED 0.55
Compound (SMILES): C[C@]1(/C=C\c2cncs2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: SAMBXFHUJGAXDI-UCLXNXGOSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00808
Assay: Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of Beta-lactamase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IOTZDEROGUWISV-MCBHFWOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.47, ALogP 5.24, HBA 4, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHDDXSALSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN(C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1)C1CCCC1
InChIKey: QTRWTSNCRJGABC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.87, ALogP 2.33, HBA 4, HBD 2, PSA 103.17, QED 0.32
Compound (SMILES): CC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: YXTACWPFRBTXGO-VPDCVBLDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.29, ALogP -0.67, HBA 5, HBD 1, PSA 108.82, QED 0.54
Compound (SMILES): C[C@]1(/C=C\C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JISMAMQZHUQTJZ-BJTZKDDDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 288.28, ALogP -1.77, HBA 5, HBD 2, PSA 134.84, QED 0.47
Compound (SMILES): O=C(O)c1cncnc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CFKWMUYSMBUCLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against Angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 5.53-5.69
Measurement: Kd = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 373.38, ALogP 2.63, HBA 7, HBD 3, PSA 129.57, QED 0.47
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1ncc2n1CCCC2
InChIKey: OJFFBUZMVOTYGQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.79, ALogP 6.1, HBA 3, HBD 0, PSA 27.05, QED 0.47
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
InChIKey: MNLYTTAJTRVGFR-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.53, ALogP 3.31, HBA 6, HBD 3, PSA 134.49, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(CC4CC4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: OMUUAINOWNXZJK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.54, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.72
Compound (SMILES): C/C=C/C=C/C(=O)Nc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: PQQVRAWOCLFDJN-WBMGHNGNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.48, ALogP 2.25, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C.[Br-]
InChIKey: XUGYZAJSZNGLGP-OZBLHQGLSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 657.99, ALogP 6.98, HBA 5, HBD 2, PSA 89.95, QED 0.14
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NC(=O)C[N+](CC)(CC)CC)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C.[Cl-]
InChIKey: BKNVSEBALAXVNB-ZNBLAKOKSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 615.91, ALogP 5.81, HBA 5, HBD 2, PSA 89.95, QED 0.26
Compound (SMILES): CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)Nc1cccc2cc(OP(=O)(O)O)ccc12
InChIKey: JVBNLCVQNKJKIZ-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]phosphopeptide binding to Src SH2 domain.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 549.56, ALogP 4.49, HBA 5, HBD 5, PSA 165.5, QED 0.24
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: FQVMMEMVIKKDDW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.51, ALogP 1.81, HBA 5, HBD 5, PSA 132.57, QED 0.34
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-LUAWRHEFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using N-[3H] cyclohexyladenosine in rat forebrain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: FLJHRLKNTNHFFK-OROVUUJTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00808
Assay: Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of Beta-lactamase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.34, ALogP 0.29, HBA 5, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1nccn1C
InChIKey: SXOJDQMSUXHVPE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.72, ALogP 5.3, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): CC(C)c1nc2ccc(F)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: XDKQXVMPRDYWHY-TYFAACHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.46, ALogP 5.38, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): CCn1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1OC
InChIKey: DJNMKEGCGFTEIA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.75, ALogP 5.78, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): CC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FRJJJAKBRKABFA-TYFAACHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.91, ALogP 5.9, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccn2)c1
InChIKey: ZATAGZNEJFFRSY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
InChIKey: GGMGOJAMKUNERH-LEWJYISDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction in [3H]DA uptake preincubated for 5 mins followed by [3H]DA addition measured after 10 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.46, ALogP 4.75, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCCCC2)c2ccccc21
InChIKey: CUILOIKYNXRMEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 382.94, ALogP 5.44, HBA 3, HBD 0, PSA 17.4, QED 0.56
Compound (SMILES): CCCN(CC1CCCC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: NCBOUORUDLNQFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.95, ALogP 3.36, HBA 4, HBD 2, PSA 103.17, QED 0.25
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1ncc2n1CCC2
InChIKey: KNRJCPYPHIBVAV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 431.76, ALogP 5.71, HBA 3, HBD 0, PSA 27.05, QED 0.52
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)NCCO
InChIKey: PYFSFMSQYCMIGN-JUSPISSWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.54, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.19
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)ccc2N1C
InChIKey: RFLJQQWXIDYCMW-IGKIAQTJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 783.67, ALogP 8.2, HBA 4, HBD 3, PSA 81.67, QED 0.13
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)/C=C/C=C/c3ccc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)ccc2N1C
InChIKey: WMVMCHNZXLTRSZ-QXYWINFFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 777.62, ALogP 8.14, HBA 4, HBD 3, PSA 81.67, QED 0.12
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N1C
InChIKey: LMHMXFYPWBCZJW-DHLKQENFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 573.58, ALogP 5.57, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1
InChIKey: JSBQUMXQEBZYPW-NRFANRHFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]phosphopeptide binding to Src SH2 domain.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 571.56, ALogP 2.81, HBA 6, HBD 5, PSA 194.01, QED 0.2
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1ncc[nH]1
InChIKey: MLSWJYHAILBCJX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.7, ALogP 5.29, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): CCCCCNC(=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BBHKAPAXYSPTJK-YDPTYEFTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Ability to displace 1 nM [3H]pCCK-8 from Cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 747.89, ALogP 2.08, HBA 7, HBD 7, PSA 232.89, QED 0.06
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: BKDUVKJYBJDZQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5-FAM-KKLNRTLSVA-COOH as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1nccn1C(C)C
InChIKey: GIFLEBHAGNNGFV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.78, ALogP 6.34, HBA 3, HBD 0, PSA 27.05, QED 0.45
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cncnc2)c1
InChIKey: MADQTLUXXWHNRP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 308.39, ALogP 2.91, HBA 4, HBD 1, PSA 78.67, QED 0.83
Compound (SMILES): CON(C)C(=O)/C=C\[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: YXPBGVWJRLIBJI-MMMCDXMYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 332.33, ALogP -1.24, HBA 6, HBD 1, PSA 121.29, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3COCCN3)cc2)c1
InChIKey: VGMIZPWPIODKIA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1O
InChIKey: CTWGJCJJBKHITF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.53, ALogP 4.02, HBA 4, HBD 5, PSA 111.23, QED 0.22
Compound (SMILES): CCCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: SXNBAAUZQASUCP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.89, ALogP 2.58, HBA 4, HBD 2, PSA 103.17, QED 0.26
Compound (SMILES): CCCN(CC1CCC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: QKCVFJUXRJPODC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.92, ALogP 2.97, HBA 4, HBD 2, PSA 103.17, QED 0.26
Compound (SMILES): COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1N
InChIKey: GKZUHHBPQBDFLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.5, ALogP 1.82, HBA 9, HBD 3, PSA 168.11, QED 0.36
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: GMNSKOPBGHCMQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 494.04, ALogP 5.07, HBA 5, HBD 0, PSA 54.78, QED 0.36
Compound (SMILES): CCCN(CC1CCC1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: VLBFOPQHCSDUFT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.5, ALogP 2.62, HBA 4, HBD 2, PSA 103.17, QED 0.27
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NC(=O)CCCCBr)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C
InChIKey: UAQLYOZXAYBRIK-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 636.7, ALogP 6.5, HBA 5, HBD 2, PSA 89.95, QED 0.19
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCc2ccccn2)CC2CC2)c1
InChIKey: JHFBGSMFMSIPCZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 445.95, ALogP 3.01, HBA 5, HBD 3, PSA 113.56, QED 0.2
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCN2CCOCC2)CC2CC2)c1
InChIKey: XSYAYGAFEMZIBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.97, ALogP 1.71, HBA 6, HBD 3, PSA 113.14, QED 0.19
Compound (SMILES): C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1)C1CCCC1
InChIKey: XWIUMAPBZWNFNV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.9, ALogP 3.09, HBA 4, HBD 3, PSA 100.67, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(Cc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: JRUAERMDOBBUGN-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.69, ALogP 6.16, HBA 5, HBD 2, PSA 88.52, QED 0.22
Compound (SMILES): O=c1ccc2ccc(CN3CCN(c4ccccc4)CC3)cc2o1
InChIKey: QQFAWAZKZLOJGU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): COc1ccc2nc(C(C)C)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1
InChIKey: KCOGCSKFAXCWES-YLJGDWCDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.5, ALogP 5.25, HBA 5, HBD 1, PSA 68.65, QED 0.55
Compound (SMILES): Cc1ccc(NCCNCc2ccc3ccc(=O)oc3c2)cc1C
InChIKey: VAZVHJKQIRAJMO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.41, ALogP 3.61, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): COc1cccc(COc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1
InChIKey: COJSZUJTKLRWGI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.55, ALogP 3.56, HBA 5, HBD 5, PSA 138.56, QED 0.23