lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: XHVOKEPFWZTFNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.51, ALogP 2.43, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(C)CC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UYTPKHBTYXOYDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 521.62, ALogP 3.64, HBA 9, HBD 2, PSA 128.83, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)c(C)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: FCMUQGWJTIVYIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.57, ALogP 2.74, HBA 9, HBD 2, PSA 128.83, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: ATJVZXXHKSYELS-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 222.24, ALogP 1.98, HBA 4, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(C1CC1)S2(=O)=O
InChIKey: YOPWHYDRZBQVGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.51, ALogP 0.29, HBA 8, HBD 3, PSA 139.42, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LRRMIZSGLAPKAB-OALUTQOASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tested for binding affinity for human NK3 receptor expressed in CHO cells by using [125I][MePhe]-NKB as radioligand,
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.5, ALogP 2.34, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: MOFIHHRIGQKWJP-DQEYMECFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]BH-SP binding to tachykinin NK1 receptor in human IM-9 cells
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.56, ALogP 3.22, HBA 4, HBD 4, PSA 126.31, QED 0.28
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: CZEROOBFXZEQPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CO/N=C(\COCc1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OAHGORGEEUCBAK-ZONNCAFXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 631.6, ALogP 6.7, HBA 8, HBD 1, PSA 81.98, QED 0.16
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc3ccccc23)cc1
InChIKey: XDNLNQRPYFXQBU-DCFHFQCYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.63, ALogP 5.06, HBA 4, HBD 3, PSA 96.53, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CZHOSVTXNREANY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.51, ALogP 1.99, HBA 9, HBD 3, PSA 139.83, QED 0.36
Compound (SMILES): C[C@@H](C(=O)Nc1ccccc1)N(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: HMTYUXSBGQACHJ-DCFHFQCYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.58, ALogP 4.57, HBA 5, HBD 2, PSA 121.65, QED 0.25
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CC2)c(N)c1=O
InChIKey: DFVYWLUYNUVCNI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.51, ALogP 0.52, HBA 8, HBD 3, PSA 150.17, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(CCC)c1=O
InChIKey: OVKATKHCHDIEJO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.39, ALogP 1.96, HBA 6, HBD 2, PSA 98.7, QED 0.7
Compound (SMILES): CO/N=C(\COCc1cc(C)cc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JSYXGDWNKVWMQZ-JSLDZMDGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 569.57, ALogP 7.29, HBA 5, HBD 1, PSA 54.29, QED 0.19
Compound (SMILES): CO/N=C(\CN(C)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SNOAWNVDDANLMI-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 720.54, ALogP 8.62, HBA 6, HBD 1, PSA 74.6, QED 0.13
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-KSZLIROESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C
InChIKey: RMDCZACTUKUROI-GLDPYIMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.58, ALogP 3.91, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1ccco1
InChIKey: JLIWCGBRMZYUBO-RZFFFQCZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 800.91, ALogP 2.3, HBA 11, HBD 4, PSA 222.24, QED 0.15
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)[nH]c2n(CC(C)C)c1=O
InChIKey: ZASWTQRANFXXQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 511.56, ALogP 2.76, HBA 9, HBD 2, PSA 128.83, QED 0.36
Compound (SMILES): CO/N=C(\COCc1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JFCGXHNAIMSZNV-OZMGXUMRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 610.41, ALogP 7.98, HBA 5, HBD 1, PSA 54.29, QED 0.18
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human acetylcholinesterase
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): NC/C=C/C(=O)O
InChIKey: FMKJUUQOYOHLTF-OWOJBTEDSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 101.11, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): CO/N=C(\COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NDBYQHLDFKACBF-SISPBFPDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 691.5, ALogP 8.35, HBA 6, HBD 1, PSA 71.36, QED 0.1
Compound (SMILES): CO/N=C(\COCc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JJFKZZUBFIFWRT-IFEQKJQJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 653.74, ALogP 9.26, HBA 5, HBD 1, PSA 54.29, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)[C@H](C)c4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: KRUNMPJEYMUFHP-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 2.85, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: JKTJOHWXAHGOJM-WCYRKSIYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.59, ALogP 4.1, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1ccccc1OC)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SNDJRJPQSWPPJP-OZMGXUMRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 598.57, ALogP 6.23, HBA 6, HBD 1, PSA 74.6, QED 0.21
Compound (SMILES): CO/N=C(\CNC(=O)c1ccccc1OC)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GADWPSQEDQHSLH-AWQADKOQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 584.54, ALogP 5.89, HBA 6, HBD 2, PSA 83.39, QED 0.22
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BQVBUTSGRMTRRM-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 704.54, ALogP 8.26, HBA 5, HBD 1, PSA 65.37, QED 0.13
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIKey: RSPAJTRUGCCBJD-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.48, ALogP 4.83, HBA 5, HBD 1, PSA 98.54, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: OEEQJRJGAGSVNX-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.47, ALogP 4.43, HBA 5, HBD 1, PSA 98.54, QED 0.36
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: BRRSSHDHRPOLFQ-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.44, ALogP 4.04, HBA 5, HBD 1, PSA 98.54, QED 0.36
Compound (SMILES): CCn1ccnc1[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: SPCKTJSHKWCWJB-QFIPXVFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.47, ALogP 4.68, HBA 5, HBD 1, PSA 90.06, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: VOTOZHKAYLGZKY-GGAORHGYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against Cholecystokinin type B receptor in guinea pig cerebral cortex using [125 I ]- CCK-8 as radioligand.
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.56, ALogP 4.47, HBA 3, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2nc(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n[nH]2)cc1
InChIKey: YFBAKGZIGSFAHY-QCFXJULJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 738.85, ALogP 1.36, HBA 9, HBD 9, PSA 286.75, QED 0.04
Compound (SMILES): Cc1cc([C@@H]2C(=O)c3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc(C)c1O
InChIKey: GLJYIOVHFSESHE-POURPWNDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 5.68, HBA 6, HBD 2, PSA 79.23, QED 0.47
Compound (SMILES): C[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: FZKDJYFVKDANEB-CMJOXMDJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.47, ALogP 3.92, HBA 6, HBD 2, PSA 79.23, QED 0.8
Compound (SMILES): O=C1c2ccccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: DJGVRFOZFQIQPQ-IXCJQBJRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.54, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): CCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: YGWROZRRAWJTFM-PQHLKRTFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.6, ALogP 5.63, HBA 6, HBD 2, PSA 79.23, QED 0.45
Compound (SMILES): C[C@H](NP(=O)([O-])Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+]
InChIKey: GBRSCSNWXJWTSM-HFXMYSAISA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory constant was evaluated against Angiotensin I converting enzyme from rabbit lungs at pH 8
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.29, ALogP 1.22, HBA 4, HBD 3, PSA 116.17, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: VOTOZHKAYLGZKY-FYYLOGMGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against Cholecystokinin type B receptor in guinea pig cerebral cortex using [125 I ]- CCK-8 as radioligand.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 420.56, ALogP 4.47, HBA 3, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2Cc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KBMDZABSIZNFOF-XTEPFMGCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.56, ALogP 5.42, HBA 5, HBD 2, PSA 62.16, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KDCHTINFDXNROA-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 593.73, ALogP 0.69, HBA 7, HBD 8, PSA 231.2, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1csnn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJLVSXVVPFMPIS-ACRUOGEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 585.74, ALogP 0.57, HBA 8, HBD 7, PSA 218.07, QED 0.09
Compound (SMILES): Oc1ccc([C@H]2[C@@H](c3ccc(OCCN4CCCCC4)cc3)Oc3cc(O)ccc3[C@@H]2O)cc1
InChIKey: FKPQJDFSZNBBPP-OZNIXHKMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.56, ALogP 4.91, HBA 6, HBD 3, PSA 82.39, QED 0.48
Compound (SMILES): Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12
InChIKey: NMCYTKMBDGTVBT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.64, ALogP 7.38, HBA 4, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): COc1cc([C@@H]2C(=O)c3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)ccc1O
InChIKey: HOVJTHCFFRUYFF-XRKRLSELSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 5.07, HBA 7, HBD 2, PSA 88.46, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YAUKIYSZEKDQNW-URFKUNIZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 713.84, ALogP 1.49, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): CSCCC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: DDPDHXPQYIIAQV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 572.55, ALogP 4.38, HBA 5, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): Cc1sc(C)c2c1CCC=C2c1c[nH]cn1
InChIKey: RLKWQKZPCMICPS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 230.34, ALogP 3.47, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CC(=O)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIKey: LYTYCEUQORRRRH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.58, ALogP 6.74, HBA 4, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: NNKPTRBXTNSWCK-ZQWAWDFXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 529.68, ALogP 6.8, HBA 6, HBD 2, PSA 79.23, QED 0.28
Compound (SMILES): CC(C)=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIKey: NEOSJNQOWQEQPD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.66, ALogP 8.35, HBA 3, HBD 1, PSA 32.7, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: UEJRCQPXIWAFRB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 740.92, ALogP 3.63, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: RLQPQVFXNUEGBZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 726.89, ALogP 3.24, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): CNC(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: WGGQBMMRSYCRTL-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): O=C(O)COc1ccc(OCCn2ccnc2)cc1
InChIKey: WKAWUUBZUIPPOL-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.26, ALogP 1.43, HBA 5, HBD 1, PSA 73.58, QED 0.82
Compound (SMILES): Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3ccccc32)cc1
InChIKey: CBKGKRSEMOYUPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 320.35, ALogP 2.85, HBA 3, HBD 1, PSA 81.4, QED 0.94
Compound (SMILES): COc1cc(O)ccc1[C@@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: XZTISDVIUMWTRB-XRKRLSELSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 489.57, ALogP 5.07, HBA 7, HBD 2, PSA 88.46, QED 0.48
Compound (SMILES): O=C1c2c(Cl)cc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: BUPQBCXHDXWGHQ-LEAFIULHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.99, ALogP 5.72, HBA 6, HBD 2, PSA 79.23, QED 0.46
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2ncc[nH]2)C1
InChIKey: YTJGKYQHLWOFEC-XGBAOLAVSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538.61, ALogP 2.62, HBA 6, HBD 2, PSA 106.79, QED 0.4
Compound (SMILES): Cn1ccnc1CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: YZGQJZATJHVGNR-YMLOERMTSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 552.64, ALogP 2.63, HBA 7, HBD 1, PSA 95.93, QED 0.41
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: SIHQTWQYBHVGEP-VGIXQKKKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity against CCK-B receptor
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 654.59, ALogP 6.46, HBA 5, HBD 3, PSA 120.96, QED 0.26
Compound (SMILES): O=C1c2c(F)cc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: ILJFDCKGHVGZCB-LEAFIULHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 477.53, ALogP 5.2, HBA 6, HBD 2, PSA 79.23, QED 0.51
Compound (SMILES): Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2
InChIKey: ZCZQCKJQIGWLFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 275.36, ALogP 3.38, HBA 3, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): NCCCNc1nc(-c2ccccc2)cc2ncccc12
InChIKey: RXBLOPKSKORQAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 278.36, ALogP 3.06, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): O=C(CC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O)NCc1ccccc1
InChIKey: DLCQCOZVOQPQIW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 645.58, ALogP 4.33, HBA 5, HBD 4, PSA 144.91, QED 0.27
Compound (SMILES): CCCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: ZUVIHSFXFDCJKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 343.52, ALogP 4.17, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHFQOKIBYCHIHD-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 583.7, ALogP -0.58, HBA 8, HBD 9, PSA 259.88, QED 0.07
Compound (SMILES): O=C(O)c1cccc(OCCn2ccnc2)c1
InChIKey: UZLKYLAOAZKJTN-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UZFBINGRHVFVJI-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 787.96, ALogP 6.27, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GBTCDSUSVMDXPF-FAIXQHPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 759.91, ALogP 5.84, HBA 8, HBD 4, PSA 153.7, QED 0.11
Compound (SMILES): CC(C)(C)c1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: IHLMFJNDHCQZGA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.51, ALogP 3.75, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): c1ccc(-c2nc(-c3ccco3)[nH]c2-c2ccccc2)cc1
InChIKey: MJPCBPHRCHYZRH-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.33, ALogP 5, HBA 2, HBD 1, PSA 41.82, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AEIMKEWKIBUXFX-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 577.65, ALogP -1.31, HBA 8, HBD 9, PSA 259.88, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GOAXXCKYRYEYTR-ACRUOGEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 555.68, ALogP 0.28, HBA 8, HBD 7, PSA 224, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: BINWWXFRVLPIPV-FHWLQOOXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 569.67, ALogP -0.45, HBA 8, HBD 9, PSA 259.88, QED 0.08
Compound (SMILES): O=C(O)C(Cc1ccccc1)c1c[nH]cn1
InChIKey: SDEFAJDBJOMGJE-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.82, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CCCCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: RLDVCAAMMASIOK-ZMKXSNQSSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.63, ALogP 3.85, HBA 5, HBD 1, PSA 78.11, QED 0.51
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CN(Cc2ccccc2)C1
InChIKey: MULHHQYCMOKVQR-FYBSXPHGSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 520.59, ALogP 3.47, HBA 5, HBD 1, PSA 78.11, QED 0.45
Compound (SMILES): c1ccc(-c2nc(C3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: CNXLFTVZFHHHPX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.36, ALogP 4.18, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ITXAAADARXPCRG-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 507.62, ALogP 3.75, HBA 8, HBD 3, PSA 130.24, QED 0.25
Compound (SMILES): Cc1cc(C)n(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: POQMHHDKXWTFHB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit artery Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.59, ALogP 5.54, HBA 4, HBD 1, PSA 69.56, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FJPCONHYUPALMZ-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 578.72, ALogP 1.11, HBA 6, HBD 7, PSA 205.18, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nccnc1N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LNKQRTURXKUMIW-FKBYEOEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 594.72, ALogP 0.09, HBA 8, HBD 8, PSA 244.09, QED 0.08
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): c1ccc(OCCn2ccnc2)cc1
InChIKey: INUSBZKZIYQSRM-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate incubated for 60 mins by spectrometry based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 188.23, ALogP 1.96, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2ccccn2)C1
InChIKey: PPIRLYLZDFHHFM-PCFFTZKOSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.63, ALogP 3.29, HBA 6, HBD 1, PSA 91, QED 0.41
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(C(N)=O)cc2)cc1
InChIKey: MLTKDWLEKHRAFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.43, ALogP 1.55, HBA 7, HBD 3, PSA 132.32, QED 0.74
Compound (SMILES): C[C@H](NP(=O)([O-])CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+].[Na+]
InChIKey: MXVGHSKKDIECNP-FORAGAHYSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against Angiotensin I converting enzyme was evaluated
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.34, ALogP 1.47, HBA 3, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): CCCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: QGNFYGRRQURMKJ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 577.75, ALogP 5.7, HBA 8, HBD 3, PSA 130.24, QED 0.14
Compound (SMILES): CCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: IVBYDRMQIHYTLX-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 521.64, ALogP 4.14, HBA 8, HBD 3, PSA 130.24, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: WQTZJELXGNLWGB-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 589.75, ALogP 0.14, HBA 8, HBD 9, PSA 259.88, QED 0.08
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCCOc2ccc(N)cc2)cc1
InChIKey: JBGRJKGRFDNAGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.44, ALogP 1.91, HBA 8, HBD 3, PSA 124.48, QED 0.53
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccs2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BCZMHFIGRPJDNE-JUIWSWHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 719.87, ALogP 1.55, HBA 9, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): CC(C)(C)CCNC(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: XHABXKMNGRJJNU-SKCDSABHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 653.65, ALogP 4.96, HBA 5, HBD 4, PSA 144.91, QED 0.24
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: HIHJIJXZRQCTJP-UFXYQILXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 709.76, ALogP 6.61, HBA 5, HBD 3, PSA 136.12, QED 0.14
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: YREFOBJYYJSDCX-PMCHYTPCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 653.65, ALogP 5.05, HBA 5, HBD 3, PSA 136.12, QED 0.24
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccc(C(N)=O)cc2)c1
InChIKey: UBHJNKHORVDJFH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.43, ALogP 1.55, HBA 7, HBD 3, PSA 132.32, QED 0.74
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)cc1
InChIKey: OBTLMBWEMHGRBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FJQHAWYHWAKSDX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.48, ALogP 1.1, HBA 8, HBD 3, PSA 149.39, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SUNBRECXNCCRSA-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 578.72, ALogP 1.11, HBA 6, HBD 7, PSA 205.18, QED 0.09
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21
InChIKey: IPSRZDHLMFNRDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.3, ALogP 2.82, HBA 3, HBD 1, PSA 81.4, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc4ccccc4c3)n2)cc1
InChIKey: HCRWXYFCVVDWAC-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 605.72, ALogP 5.54, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(-c4ccccn4)cc3)n2)cc1
InChIKey: SLIMEVKNMJKEMU-XIFFEERXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 632.75, ALogP 5.45, HBA 9, HBD 3, PSA 143.13, QED 0.14
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O
InChIKey: GUSIRLMAICXUKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2cnccn2)C1
InChIKey: RBDTXUKCFPFLRR-WIISGGPLSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 550.62, ALogP 2.69, HBA 7, HBD 1, PSA 103.89, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccccc2Cl)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UOJGELUULJYMDX-KVGKYVPFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 748.29, ALogP 2.14, HBA 8, HBD 9, PSA 262.96, QED 0.04