lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)[C@H](N)CC(=O)O)c1
InChIKey: FQLSJBIFAGFAMH-FGZHOGPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.45, ALogP 3.57, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCc3cccnc3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: ZMYGHFCQYSJDJS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 565.72, ALogP 5.24, HBA 7, HBD 3, PSA 102.49, QED 0.21
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: BRSNNJIJEZWSBU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\O)c3ccc(Br)cc3)CC2)CC1
InChIKey: KCYWZQVQSDYWBO-GNVQSUKOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 512.49, ALogP 5.65, HBA 4, HBD 1, PSA 56.14, QED 0.33
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: UIJWAUWNFOKGHC-GNVQSUKOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.51, ALogP 4.46, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NC3CC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: AZYYFHWYSZOACF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.67, ALogP 4.81, HBA 6, HBD 3, PSA 89.6, QED 0.34
Compound (SMILES): NCCC1CCCN1c1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: UEEKYAWNFCNBNP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.77, ALogP 4.55, HBA 7, HBD 3, PSA 106.83, QED 0.29
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(C2CCCCC2)cc1
InChIKey: DZTHNMBIWFXTLC-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.68, ALogP 5.86, HBA 4, HBD 3, PSA 105.27, QED 0.18
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: LDQMDDWSQPMVAZ-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 533.63, ALogP 5.61, HBA 5, HBD 3, PSA 114.5, QED 0.13
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: XLNGIGRIGVQMIN-LVZFUZTISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 531.66, ALogP 5.41, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C)cc12
InChIKey: CPTWVLAYVCBVHT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibitory concentration against cystolic phospholipase A2 alpha receptor (c-PLA2 alpha) using coumarin assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.56, ALogP 6.89, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(N)C(C)(C)C)CC2
InChIKey: KIHNECZDBGFQBD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 1.96, HBA 4, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(Cc2ccncc2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: FLOVBKLKSQJWBW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 652.77, ALogP 6.6, HBA 8, HBD 2, PSA 128.62, QED 0.17
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C#N)cc12
InChIKey: SUKVIVOMWMMGLN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibitory concentration against cystolic phospholipase A2 alpha receptor (c-PLA2 alpha) using coumarin assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.54, ALogP 6.45, HBA 4, HBD 1, PSA 75.25, QED 0.3
Compound (SMILES): CC1=C(Sc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C2C(=O)NC(N)=NC2N1
InChIKey: OMHZMMMKMRPSKH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate Synthase from human recombinant sources
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 447.47, ALogP 0.05, HBA 8, HBD 6, PSA 183.21, QED 0.32
Compound (SMILES): COC[C@@H]1CCCN1NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: ZGATUVIZAFWRTP-ZFGQXSPLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 508.66, ALogP 4.16, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCO)c1=O
InChIKey: PRHQVRHTDTWYNL-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]CHA
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.27, ALogP 1.46, HBA 7, HBD 1, PSA 82.05, QED 0.62
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O
InChIKey: RYRJXPYUPNGOSS-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]CHA
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.37, ALogP 0.82, HBA 7, HBD 1, PSA 87.84, QED 0.57
Compound (SMILES): COCOC(=O)C1=CSC2CC(=O)N12
InChIKey: CSSGYJKGNQBGES-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 215.23, ALogP 0.28, HBA 5, HBD 0, PSA 55.84, QED 0.38
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: USWIYPRHODPZSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: ISZYFLVJJCPYGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Nc1ccccc1)C(C)(C)C)CC2
InChIKey: QMUHEOGCJOCLKU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 4.12, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(S(C)(=O)=O)cc12
InChIKey: GBAOAWUBZJDJCA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 525.63, ALogP 5.98, HBA 5, HBD 1, PSA 85.6, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1ccc(F)c(Br)c1)CC2
InChIKey: ASKXKLWUDBSGDD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 541.42, ALogP 4.53, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIKey: FECNHWUMLHYCRX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibitory concentration against cystolic phospholipase A2 alpha receptor (c-PLA2 alpha) using coumarin assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.43, ALogP 7.34, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](NCc1ccccc1)C(C)(C)C)CC2
InChIKey: SKPVBSAZFYVNSU-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccccc1)C(C)(C)C)CC2
InChIKey: SKPVBSAZFYVNSU-JOCHJYFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.53, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCc1ccccc1)C(C)(C)C)CC2
InChIKey: SKPVBSAZFYVNSU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NC(=O)c1ccccc1)C(C)(C)C)CC2
InChIKey: ITVQLBQPSFRCEZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 3.43, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(Cc1ccccc1)Cc1ccccc1
InChIKey: ODNWZAVHDMCYGF-QOLHOBSOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 589.78, ALogP 6.99, HBA 3, HBD 3, PSA 83.22, QED 0.19
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(SC)nc3C)CC2)CC1
InChIKey: FSFHABHUUMNWRC-MKCFTUBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 588.62, ALogP 5.73, HBA 7, HBD 0, PSA 70.92, QED 0.18
Compound (SMILES): COc1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1
InChIKey: PPULCXVMSZXWGI-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probit analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 523.43, ALogP 4.89, HBA 6, HBD 1, PSA 83.09, QED 0.3
Compound (SMILES): C=CCOC(=O)C1=CSC2CC(=O)N12
InChIKey: VQEGCPYQAZFYFA-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.24, ALogP 0.86, HBA 4, HBD 0, PSA 46.61, QED 0.39
Compound (SMILES): CCC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: WNGUQXPUAIUOMO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.5, ALogP 5.89, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=C(OCCCCc1ccccc1)C1=CSC2CC(=O)N12
InChIKey: LOAITZZDSZURRJ-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.38, ALogP 2.7, HBA 4, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): COc1ccc2cccc(C3CNC(=O)C3)c2c1
InChIKey: CLLSLXZFUZRTBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.29, ALogP 2.45, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1nccc2c(CCNC(C)=O)coc12
InChIKey: BBESWRZUFKHHNS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.25, ALogP 1.51, HBA 4, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): O=C1CC(c2cccc3ccccc23)CN1
InChIKey: NFDWHRSBPFSPQO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 211.26, ALogP 2.44, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)([O-])[O-])c1=O.[Na+].[Na+]
InChIKey: ZYVZWCILYQDHNU-TTWKNDKESA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat without and after pre-incubation with alkaline phosphatase
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.41, ALogP 1.21, HBA 9, HBD 2, PSA 137.81, QED 0.27
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCCO)c1=O
InChIKey: DPSACRPAGXGNKE-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]CHA
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.3, ALogP 1.85, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: HDLDKTIFZITSKM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 513.42, ALogP 4.94, HBA 4, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cccnc3C)CC2)CC1
InChIKey: GXJXVSDXVMSAIP-JVCXMKTPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.51, ALogP 5.3, HBA 5, HBD 0, PSA 58.03, QED 0.38
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1
InChIKey: YZDKZEBRKKYLLA-JVCXMKTPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.51, ALogP 5.22, HBA 5, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1O
InChIKey: YKZVFJYBIIABAI-BXSQOIFUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 493.65, ALogP 4.44, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1CCCCC[C@@H]1O
InChIKey: KIXBAMWWWCWCCH-GOXHQBBPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 507.68, ALogP 4.83, HBA 4, HBD 4, PSA 103.45, QED 0.42
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2cccc(OC)c2)cc1
InChIKey: SRJFMCQYJFRTOX-XMHGGMMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.66, ALogP 5.49, HBA 5, HBD 3, PSA 114.5, QED 0.13
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)CC1
InChIKey: AKHBRWYRHRLXTB-FTTXPQLCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 617.63, ALogP 7.28, HBA 5, HBD 0, PSA 58.03, QED 0.21
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cccnc3)CC2)CC1
InChIKey: OXWJECATMBDYIK-OLFWJLLRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 513.48, ALogP 4.99, HBA 5, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): CCCCNC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C(c1ccccc1)c1ccccc1
InChIKey: VPTFEBGOMXXXTH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 561.68, ALogP 7.5, HBA 4, HBD 3, PSA 92.59, QED 0.15
Compound (SMILES): COc1c(OCC(F)(F)C(F)(F)C(F)(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1
InChIKey: ZDHBYDSUAVXLFD-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probit analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.41, ALogP 4.55, HBA 6, HBD 1, PSA 83.09, QED 0.37
Compound (SMILES): CC(=O)NCCCOc1cccc2c1OCCO2
InChIKey: APZRWANZZZBDMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.28, ALogP 1.36, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OC(CCNC(C)=O)CO2
InChIKey: SFANLNAMMSGHMW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.28, ALogP 1.36, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(=O)NCCC1=COc2ccccc2O1
InChIKey: YTUPMMGDLLXQSN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 219.24, ALogP 1.83, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCCCCOC(=O)C1=CSC2CC(=O)N12
InChIKey: SCCQRGWKSNFLJU-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 241.31, ALogP 1.87, HBA 4, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): CCCNC(=O)NCCCc1cccc2ccc(OC)cc12
InChIKey: GOLNPGDVTXVSDF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.4, ALogP 3.49, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): NC(=O)NCCc1cccc2ccccc12
InChIKey: NNOPVCQDAKRDRC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 214.27, ALogP 2.05, HBA 1, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)c2cccc(N)c2)n1
InChIKey: YDBPGNVBKITUQQ-IBGZPJMESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.89, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: OIWGJZRYECFWDM-IBGZPJMESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 4.21, HBA 4, HBD 1, PSA 92.13, QED 0.53
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)c2ccccc2[N+](=O)[O-])n1
InChIKey: OBVQLQNNURKQES-IBGZPJMESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 4.21, HBA 4, HBD 1, PSA 92.13, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: ODNJTVUXNSNHFF-URPRIDOGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration required to displace 0.4 nM [3H]SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulfonyl fluoride
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.6, ALogP 6.35, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: BCMSGEYBMSABJZ-JLNKQSITSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration required to displace 0.4 nM [3H]SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulfonyl fluoride
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 465.68, ALogP 7.46, HBA 3, HBD 3, PSA 69.56, QED 0.12
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1cccc(C)c1
InChIKey: CXMYVFCHMOZRRY-CCEZHUSRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.56, ALogP 4.12, HBA 4, HBD 3, PSA 105.27, QED 0.26
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccccc1C
InChIKey: QKJGJPYSYJQOIN-FOCLMDBBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.56, ALogP 4.12, HBA 4, HBD 3, PSA 105.27, QED 0.26
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3N)CC2)CC1
InChIKey: SIGNOFGQWWUQJS-JVCXMKTPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 527.51, ALogP 5.1, HBA 5, HBD 1, PSA 71.16, QED 0.33
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1
InChIKey: GCGIDZQFZLNYTE-SAPNQHFASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.59, ALogP 4.97, HBA 4, HBD 3, PSA 105.27, QED 0.17
Compound (SMILES): COC[C@H]1CCCN1NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: ZGATUVIZAFWRTP-OWRFIYDKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.66, ALogP 4.16, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): COc1ccc2cccc(CONC(C)=O)c2c1
InChIKey: LPLXHIFOETWXPZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 245.28, ALogP 2.42, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCNC(=O)NCCc1cccc2ccc(OC)cc12
InChIKey: DKVQVWQJNLRDOT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 272.35, ALogP 2.71, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): C=CCOc1ccc2cccc(CCNC(=O)C3CC3)c2c1
InChIKey: QEELXYJQMPPMBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.38, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2cccc(Cl)c12
InChIKey: QBFXVOXOZJFKIS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.98, ALogP 7.23, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: HXJMZRVSTICUKC-KUBAVDMBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.66, ALogP 7.23, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): Cc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIKey: LTICVMSDFXJSRL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 293.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 255.28, ALogP 1.82, HBA 5, HBD 2, PSA 89.71, QED 0.74
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3O)CC2)CC1
InChIKey: JLFLNZCJUVHUGI-GNVQSUKOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.49, ALogP 5.22, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2c(Cl)cccc12
InChIKey: NKMGEUQQNZHNBQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.98, ALogP 7.23, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: QISLIVQOJUGEHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.6, ALogP 5.01, HBA 6, HBD 3, PSA 117.87, QED 0.52
Compound (SMILES): COC(=O)C1(NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)CCCCC1
InChIKey: QPMVKCGOVAJPQD-NLEJNHMSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.69, ALogP 5.01, HBA 5, HBD 3, PSA 109.52, QED 0.43
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1(C(=O)O)CCCCC1
InChIKey: JDPFRXJCWCXTRX-DYMXBBCQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 521.66, ALogP 4.92, HBA 4, HBD 4, PSA 120.52, QED 0.41
Compound (SMILES): O=C1c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C(=O)N1CCO
InChIKey: MYJDPVWCWAHPTP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.38, ALogP 3.54, HBA 3, HBD 3, PSA 89.19, QED 0.42
Compound (SMILES): CCCCc1nn(-c2ccc(NCc3ccccc3)cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: XPPJVUIRMNIDDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 774.26, ALogP 8.49, HBA 8, HBD 2, PSA 115.09, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccc(C(=O)OCC)cc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: FYOJOPPNONIVSF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 669.2, ALogP 6.14, HBA 10, HBD 1, PSA 138.59, QED 0.19
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: KHXVFMOMODNRAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 95.09 nM (pChEMBL 7.019999980926514)
Descriptors: MW 269.27, ALogP 1.34, HBA 8, HBD 1, PSA 100.06, QED 0.59
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: IQPCKCRISVNMGJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 740.2, ALogP 7.23, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NVIPLOWTLXCBSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.96, ALogP 5.66, HBA 8, HBD 2, PSA 115.17, QED 0.28
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O
InChIKey: APWZQGVRPRWXQK-NOLJZWGESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was tested for inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 421.52, ALogP 2.4, HBA 6, HBD 3, PSA 119.3, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OLJJUIWQSVLKJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(O)cc3Cl)oc(=O)c12
InChIKey: PULUHVZDROWOMY-RWCYGVJQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.85, ALogP 3.81, HBA 6, HBD 2, PSA 92.43, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)CC[C@]1(CO)CCC(=O)O1
InChIKey: WCSWZKUJOUFGOQ-JOCHJYFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.56, ALogP 5.08, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccccc12
InChIKey: VJVCCXWNVDHBKK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 447.53, ALogP 6.58, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C2CCCC2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: RVKLQGSCDWRHNR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 629.78, ALogP 7.27, HBA 7, HBD 2, PSA 115.73, QED 0.2
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(CC2CC2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: WYBJROPMYPLSCA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 615.75, ALogP 6.57, HBA 7, HBD 2, PSA 115.73, QED 0.21
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC(/C=C/c2ccccc2)C(Cc2cccc(C(=N)N)c2)C(=O)OC)cc1
InChIKey: KJRMSZFCCVITKM-LTGZKZEYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.68, ALogP 6.04, HBA 4, HBD 3, PSA 105.27, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)N(C)C)CC2
InChIKey: BUSFYSZBJQDBAF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.76, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2cc(Cl)ccc12
InChIKey: QOROPRUYPVIPED-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.98, ALogP 7.23, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3)c2=O)c1
InChIKey: FCLWXVYCHNZJCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 696.27, ALogP 7.09, HBA 9, HBD 2, PSA 141.39, QED 0.15
Compound (SMILES): CC(C)(C)C1=NN(C(=O)[C@H](CCCCN)N[C@@H](CCc2ccccc2)C(=O)O)[C@H](C(=O)O)S1
InChIKey: HYMXBWATPVGMLE-LNLFQRSKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was tested for inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 478.62, ALogP 2.51, HBA 7, HBD 4, PSA 145.32, QED 0.34
Compound (SMILES): CCC[C@H](N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O)C(=O)O
InChIKey: MOMCZBWSLMIJTB-QXEWZRGKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was tested for inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 359.45, ALogP 1.56, HBA 6, HBD 3, PSA 119.3, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C(c1ccccc1)c1ccccc1
InChIKey: UYAQBZKZSJSUQQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.56, ALogP 6.59, HBA 4, HBD 1, PSA 60.69, QED 0.27
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIKey: LPFASJPXYLLRNZ-DEDYPNTBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.66, ALogP 5.79, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2OC)cc1
InChIKey: AINQVQKSQFDZMT-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.66, ALogP 5.49, HBA 5, HBD 3, PSA 114.5, QED 0.13
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NC(/C=C/c3ccccc3)C(Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)cc1
InChIKey: FLCFXXDYBIGOAA-KGENOOAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.68, ALogP 6.04, HBA 4, HBD 3, PSA 105.27, QED 0.12
Compound (SMILES): Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: QHHGCBRDJMDQEW-DHLKQENFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 579.71, ALogP 6.54, HBA 5, HBD 0, PSA 52.57, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)C(C)(C)C)CC2
InChIKey: QBEZKPQJLYALCQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.52, ALogP 4.49, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C2/CCOC2=O)(CO)OC1=O
InChIKey: BUPJTRCQJZCMHE-LWZOXVNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.66, ALogP 6.5, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: ONKDZYNMALBBQX-JLNKQSITSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration required to displace 0.4 nM [3H]SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulfonyl fluoride
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.62, ALogP 6.68, HBA 3, HBD 3, PSA 69.56, QED 0.15
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccnc4ccccc34)oc(=O)c12
InChIKey: OSOBYCAELZSMAY-GWJCSSMESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.45, ALogP 4, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccn3)oc(=O)c12
InChIKey: IZEOZHHCGSUVNF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.39, ALogP 2.84, HBA 6, HBD 1, PSA 85.09, QED 0.74
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCCN3CCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: UFUWKXJFGOPADZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 585.8, ALogP 5.13, HBA 7, HBD 3, PSA 92.84, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)no4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CFPDLGFFLCXWBM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.04, ALogP 6.34, HBA 7, HBD 3, PSA 109.51, QED 0.25
Compound (SMILES): NC(=O)CCNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2N=CN1NCCc1ccc(CCC(=O)O)cc1
InChIKey: IUJDPUMFDCOMOW-NMANUWITSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.57, ALogP -2.16, HBA 12, HBD 7, PSA 205.57, QED 0.15
Compound (SMILES): NN1C(=O)c2c(c3c4cccc(Cl)c4[nH]c3c3[nH]c4c(Cl)cccc4c23)C1=O
InChIKey: ZYIYLFKDJSEYBG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.23, ALogP 4.73, HBA 3, HBD 3, PSA 94.98, QED 0.2
Compound (SMILES): NNC(=O)NN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIKey: QBIKBPCWRURMJF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 398.38, ALogP 2.64, HBA 4, HBD 5, PSA 136.11, QED 0.13
Compound (SMILES): NCCNCCNCCNCCN
InChIKey: FAGUFWYHJQFNRV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 189.31, ALogP -2.33, HBA 5, HBD 5, PSA 88.13, QED 0.25
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CC(C)C)c1=O
InChIKey: MUWGQLKAMQEDNZ-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.88, ALogP 3.01, HBA 6, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C#N)c2)n1
InChIKey: IFPBHAYHKREZTD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 457.52, ALogP 3.62, HBA 6, HBD 2, PSA 130.87, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: VHPMRGRQOUULNW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45