lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCCc1ccccc1)P(=O)(O)O
InChIKey: OIBLGXDNNMPQDG-PMPJFHHKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.56, ALogP 5.7, HBA 2, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): C/C(=N/OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-ZROIWOOFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): C/C(CC1CC1)=N/OCC(O)CNC(C)(C)C
InChIKey: GXOHADMOHUTONW-GDNBJRDFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 242.36, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.53
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc3c(c2)OCO3)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: IWXBORTYEJUAOP-UXHICEINSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469.55, ALogP 3.82, HBA 7, HBD 0, PSA 72.19, QED 0.57
Compound (SMILES): CCCCc1nc2cccc(F)c2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OSHCTYNHJXPYCN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.51, ALogP 4.77, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): CC(OC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: JFRPFZJSSBSVOO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.38, ALogP 1.55, HBA 4, HBD 2, PSA 104.14, QED 0.74
Compound (SMILES): CN(CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity towards human GlyT1 transporter expressed in HEK 293 cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CCC(=O)N1CCC(C[C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: BBDXBWXBEFUKCK-RAKSCHNQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 523.63, ALogP 2.49, HBA 6, HBD 5, PSA 139.2, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: WWLRVLKMFOJZLV-VXKWHMMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 639.49, ALogP 3.94, HBA 5, HBD 4, PSA 145.27, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(C3CCCCC3)cc2)C1=O
InChIKey: SFARIJNZKBEYIP-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 585.64, ALogP 3.95, HBA 5, HBD 4, PSA 145.27, QED 0.31
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2cn(C)cn2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: JHUFDQZOUBDJHZ-KSZLIROESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (human fibroblast collagenase)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 514.65, ALogP 0.39, HBA 8, HBD 4, PSA 162.73, QED 0.32
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: HCSZDCLWDVFKOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.61, ALogP 2, HBA 6, HBD 4, PSA 181.32, QED 0.15
Compound (SMILES): CCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JIJVFEZECGJVJW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 4.16, HBA 6, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): CCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VMQGHINCJMZUHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 4.55, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): CC(C)CCNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21
InChIKey: HSSYKSRRUQUMKZ-TZYWOTFASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 753.02, ALogP 4.57, HBA 7, HBD 5, PSA 170.77, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCn1ccnc1
InChIKey: NSOBJSHXZLHPGH-TZYWOTFASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 777, ALogP 3.43, HBA 9, HBD 5, PSA 188.59, QED 0.12
Compound (SMILES): O=C(NCCc1ccccc1)P(=O)(O)O
InChIKey: GHFCXEYUGIXTHN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 229.17, ALogP 1.12, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: WIZNRUGPDHNTSZ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.63, ALogP 2.15, HBA 6, HBD 3, PSA 128.7, QED 0.47
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2Cl)ccc1Cn1ccc2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIKey: PWAGAAFAALAOJP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 622.07, ALogP 5.79, HBA 6, HBD 2, PSA 106.5, QED 0.23
Compound (SMILES): CCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3Br)cc1OC)cn2C)CC(F)(F)F
InChIKey: XAFQAWUYPZQDBU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 694.57, ALogP 6.37, HBA 6, HBD 2, PSA 106.5, QED 0.19
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)-c1ccccc1C2
InChIKey: HLVJHCLLDUWVRS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.61, ALogP 0.52, HBA 6, HBD 4, PSA 177.41, QED 0.14
Compound (SMILES): CC(C)(C)NCC(O)CON=C(C1CC1)C1CC1
InChIKey: FLNWZZIIHDRLFB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 254.37, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CC(C)COCC(O)CNC(C)(C)C
InChIKey: QDMJNXPXAQJCHK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 203.33, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CCn1sc(=O)n(Cc2ccccc2)c1=S
InChIKey: UJAAUYOYAOCFDA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 252.36, ALogP 2.51, HBA 5, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=S)n1Cc1ccccc1
InChIKey: RUJZRLFQRAMGNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.44, ALogP 3.54, HBA 5, HBD 0, PSA 26.93, QED 0.69
Compound (SMILES): O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1
InChIKey: PRDNKKPIALEDSB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.38, ALogP 3.42, HBA 5, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIKey: XZKIHKMTEMTJQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 219.09, ALogP 1.07, HBA 4, HBD 2, PSA 109.9, QED 0.45
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(OC)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CKPITMCPNCQVFN-RTWAWAEBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.01, ALogP 4.76, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): Cc1cc(O)nnc1-c1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: KIDSBZQLILXVNO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.57, ALogP 5.28, HBA 8, HBD 2, PSA 118.29, QED 0.32
Compound (SMILES): CC1CC(OCC(O)CNC(C)(C)C)CC(C)(C)C1
InChIKey: SYMRXAKJCMBHJY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.44, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WAYHVGQPRDWHBP-HNNXBMFYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.34, ALogP 1.77, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): Cn1sc(=O)n(-c2cccc3ccccc23)c1=O
InChIKey: XITIQXYTIHHGHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 258.3, ALogP 1.75, HBA 5, HBD 0, PSA 44, QED 0.67
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(N)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OSHYLMJTLWVLQS-RTWAWAEBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.55, ALogP 3.68, HBA 6, HBD 1, PSA 79.75, QED 0.61
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)(C)CC(F)(F)F)cc12
InChIKey: HOSBGERYPOEJKH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 629.7, ALogP 5.91, HBA 6, HBD 2, PSA 106.5, QED 0.23
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NC/C(C)=C\C(F)(F)F)cc12
InChIKey: IEOGORJPLGWZKB-MNDPQUGUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 613.66, ALogP 5.44, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): C=C(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)CC(F)(F)F
InChIKey: CITRUMWMTDCXJN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 613.66, ALogP 5.44, HBA 6, HBD 2, PSA 106.5, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PFKVECNEIFOXBT-COQAPAFSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1083.3
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1)C(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: LHCVHFYYHVHLKH-IMSQBHOQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1084.29
Compound (SMILES): C=CC(C)(C)OCC(O)CNC(C)(C)C
InChIKey: HVMJRHXMZGEWMD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 215.34, ALogP 1.72, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(C)cc3)cc2)C1=O
InChIKey: LOJXGRDEDOQDOF-VMPREFPWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 593.62, ALogP 3.88, HBA 5, HBD 4, PSA 145.27, QED 0.26
Compound (SMILES): CC(C)=NOCC(O)CNC(C)(C)C
InChIKey: AFWOEYYVPRUVIQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(C)OCC(O)CNC(C)(C)C
InChIKey: BNORZPDJSZCUEC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 189.3, ALogP 1.16, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C(/CC(=O)C(C)(C)C)C1CC1
InChIKey: AXLGFLQIRQDHMV-RGEXLXHISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.45, ALogP 2.52, HBA 5, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): CCCCc1nc2c(C)cccc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UBMISZNMKDKXDV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.52, ALogP 5.46, HBA 4, HBD 1, PSA 72.19, QED 0.43
Compound (SMILES): CC1C/C(=N/OCC(O)CNC(C)(C)C)CC(C)(C)C1
InChIKey: YQZGYLVYTGIJAX-AQTBWJFISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 284.44, ALogP 2.95, HBA 4, HBD 2, PSA 53.85, QED 0.76
Compound (SMILES): CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MOAXDUBAUFGCHT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 426.52, ALogP 5.46, HBA 4, HBD 1, PSA 72.19, QED 0.43
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3C(=O)O)cc2c1
InChIKey: ZICZCQSVRJBVCM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.6, ALogP 1.01, HBA 6, HBD 4, PSA 177.41, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FQLPRRQKYVYDDP-GZVOAUIBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 977.18, ALogP 0.14, HBA 12, HBD 11, PSA 335.82, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: BQKHFXGIHSRFJR-LRMMTFMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1211.44
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)NO)C1CNC1
InChIKey: WJSHWQQLHGDLFX-CGXNFDGLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 425.49, ALogP 0.67, HBA 6, HBD 6, PSA 130.92, QED 0.29
Compound (SMILES): COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: CQOQDQWUFQDJMK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: QYLBZDCYGRTUQE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.52, ALogP 4.52, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): COc1ccc(-n2c(=O)sn(C)c2=O)cc1
InChIKey: PDTUDJWWGQIQSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.27, ALogP 0.61, HBA 6, HBD 0, PSA 53.23, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(=O)sn(C)c2=O)cc1
InChIKey: UWPQPPHMFSIYFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.27, ALogP 0.91, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): Cn1sc(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: CPHFCAJQZIPYIU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 276.24, ALogP 1.62, HBA 5, HBD 0, PSA 44, QED 0.79
Compound (SMILES): CC1CC(=O)NN=C1c1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: PZMJWHUFTIZZGX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.58, ALogP 4.67, HBA 7, HBD 2, PSA 113.74, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)c2ccc(OC(CCN(C)CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: HNBKNDFZJLEZLZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity towards rat hippocampus GlyT1 transporter expressed in HEK 293 cells
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.51, ALogP 4.75, HBA 4, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)CCCC2
InChIKey: OCGCTFYKUBLYAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 481.62, ALogP 0.98, HBA 5, HBD 4, PSA 168.18, QED 0.18
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(CC(C)CC(C)(C)C)c3c2C)cc1
InChIKey: FLKMKXQTBLFJEJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.58, ALogP 6.36, HBA 4, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c1CCCC2
InChIKey: NPUPLHBLAVIPCO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.62, ALogP 0.98, HBA 5, HBD 4, PSA 168.18, QED 0.18
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XOUWEHLEXOAAMA-YADHBBJMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.1, HBA 6, HBD 0, PSA 62.96, QED 0.56
Compound (SMILES): CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GOKJSEZDCPHHHR-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.39, ALogP 2.66, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(Cl)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CVQQCXXEZQCMNT-RTWAWAEBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.98, ALogP 4.75, HBA 5, HBD 0, PSA 53.73, QED 0.55
Compound (SMILES): CC(C)C1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C(C(=O)O)C1
InChIKey: BBZTWYQGLNKTPI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.1, ALogP 2.54, HBA 5, HBD 4, PSA 168.18, QED 0.2
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2cc(C)c(C)cc12
InChIKey: OPFHEDOAPLYDHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 0.72, HBA 6, HBD 4, PSA 177.41, QED 0.17
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC(C)C)cc2cc1OC
InChIKey: QAKPUKMPRSIAGP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.64, ALogP 1.13, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)-c2ccccc2C3)C(C(=O)O)C1
InChIKey: PHHQACHNCJMDDS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.65, ALogP 1.67, HBA 5, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2CCCC3)C(C(=O)O)C1
InChIKey: QLJPTANYCVOQIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.63, ALogP 0.98, HBA 5, HBD 4, PSA 168.18, QED 0.23
Compound (SMILES): CC(CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)CC(=O)O
InChIKey: VMLPWYDZLZPORX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.5, ALogP 3.09, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): O=C(O)CN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1
InChIKey: YBNJLYBKNGJHKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.52, ALogP 2.09, HBA 5, HBD 1, PSA 76.98, QED 0.83
Compound (SMILES): CC(=O)C1C(=O)C=C(C)OC1=O
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 168.15, ALogP 0.22, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3cc(C4=NN(Cc5ccc(-c6ccccc6-c6nn[nH]n6)cc5)C(=O)CC4C)ccc3[nH]2)cc1
InChIKey: BLOPDJCCPUCMPV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required for 50% inhibition of binding against Angiotensin II receptor, type 1 in bovine adrenal cortex
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 568.64, ALogP 5.86, HBA 7, HBD 2, PSA 125.04, QED 0.25
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: HIVDFHSZNYCJQH-HNNXBMFYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 253.3, ALogP 2.23, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(OC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: LQWNYMDUNAIMSA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.45, ALogP 2.52, HBA 4, HBD 2, PSA 104.14, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CSc2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: FFXNCKJLOJZZAT-RRNXAADDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 803.04, ALogP 3.78, HBA 10, HBD 5, PSA 187.65, QED 0.1
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1cccc2c1CCCC2)C(=O)N(CC(=O)O)CC1CCCO1
InChIKey: VYXFYRFGRSDNFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 509.63, ALogP 0.57, HBA 6, HBD 5, PSA 174.91, QED 0.15
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c1CCCC2
InChIKey: OIYLNVVQYRBUNE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP -0.17, HBA 6, HBD 4, PSA 177.41, QED 0.17
Compound (SMILES): CCCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c1CCCC2
InChIKey: XAVONELDSMFHHZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 495.65, ALogP 1.37, HBA 5, HBD 4, PSA 168.18, QED 0.17
Compound (SMILES): O=Cc1ccccc1OP(=O)(O)O
InChIKey: BYNSFVCWJXZPOW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 202.1, ALogP 0.97, HBA 3, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1OP(=O)(O)O
InChIKey: FFKUDWZICMJVPA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.1, ALogP 0.86, HBA 3, HBD 3, PSA 104.06, QED 0.65
Compound (SMILES): CCOC(=O)/N=c1\sn(C(=O)OCC)c(=S)n1-c1ccccc1
InChIKey: CJCKCRCDANXHKS-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 3.13, HBA 8, HBD 0, PSA 74.82, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: DXDPWHUNDIALES-OALUTQOASA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.46, ALogP 3.8, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): CCn1sc(=N)n(-c2ccccc2)c1=O
InChIKey: DXUKWQAPCPMKRC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 221.28, ALogP 1.2, HBA 5, HBD 1, PSA 50.78, QED 0.81
Compound (SMILES): CC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: FTURYAHLHGJWGZ-SFTDATJTSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.5, ALogP 2.82, HBA 5, HBD 2, PSA 101.57, QED 0.57
Compound (SMILES): CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: PVHCMLGJWJHPGH-SFTDATJTSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of alpha-chymotrypsin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.52, ALogP 2.8, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C(C)C)CC3C(=O)O)cc2c1
InChIKey: XXSJBXUBMUMARL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.68, ALogP 1.9, HBA 6, HBD 4, PSA 177.41, QED 0.19
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(C)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FLTLYMWOWGQOKE-YADHBBJMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.56, ALogP 4.4, HBA 5, HBD 0, PSA 53.73, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: JMGIIRMWNYKAGT-LAISRXKHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1050.28
Compound (SMILES): CC1=C(/C=C/C(C)=C\c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: NNTWECUMTLRLCK-RQHVUCQOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.44, ALogP 5.87, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCCn1ccnc1
InChIKey: LHCRFTLKLIYKTG-IYZVUASDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 805.05, ALogP 4.21, HBA 9, HBD 5, PSA 188.59, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: HSBFPNJJFXWUSD-OINPDUSQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 796.04, ALogP 2.86, HBA 9, HBD 5, PSA 183.24, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCC(=O)O
InChIKey: AMIZGVJLOOQAEV-ZTLDWJDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 768.97, ALogP 3.39, HBA 8, HBD 6, PSA 208.07, QED 0.11
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: MBNNZQMWRRSBHP-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.58, ALogP 2.95, HBA 6, HBD 3, PSA 120.86, QED 0.48
Compound (SMILES): CC1=C(/C=C/C(C)=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: NNTWECUMTLRLCK-SEGNDCOSSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 310.44, ALogP 5.87, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): O=C(O)CNC1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: SOVYOPFEGIGRIO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.41, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.89
Compound (SMILES): CC(NOCC(O)CNC(C)(C)C)C1CC1
InChIKey: NAAIIHPWCFXCRZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.35, ALogP 1.06, HBA 4, HBD 3, PSA 53.52, QED 0.57
Compound (SMILES): CCCCc1nc2cccc(C)c2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DZKHAUSMNDNEJY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.52, ALogP 5.46, HBA 4, HBD 1, PSA 72.19, QED 0.43
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(OC)cc4)c3c2C)cc1
InChIKey: XVYIFYZSDLFMOP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.5, ALogP 5.5, HBA 6, HBD 1, PSA 61.2, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CSc2cnccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: FXJVVUMDPYPBBU-RRNXAADDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 803.04, ALogP 3.78, HBA 10, HBD 5, PSA 187.65, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CS(=O)(=O)c2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: JAXWKXQCOJCWAH-RRNXAADDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 835.04, ALogP 2.46, HBA 11, HBD 5, PSA 221.79, QED 0.1
Compound (SMILES): CCSc1nc2c(n1Cc1ccc(O)cc1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: IHKDTWVFLBKOPX-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 411.53, ALogP 3.32, HBA 7, HBD 1, PSA 73.96, QED 0.76
Compound (SMILES): CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: BLSXEOFCXWDLRL-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.44, ALogP 1.31, HBA 7, HBD 2, PSA 117.05, QED 0.81
Compound (SMILES): O=C(O)CN1CCC2(CCC(C(=O)N3CCC(C4CCCCC4)CC3)CC2)CC1
InChIKey: RDSXFJKTNOUQMU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.6, ALogP 4.16, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): O=C(O)CCCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1
InChIKey: SPPAPBYMMLTYHN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 461.65, ALogP 3.28, HBA 4, HBD 2, PSA 89.95, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(F)cc3F)cc2)C1=O
InChIKey: XAHWRNPNATUSSU-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 615.57, ALogP 3.85, HBA 5, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): O=C(O)CCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1
InChIKey: CHDAWJSUWXVORD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.62, ALogP 2.89, HBA 4, HBD 2, PSA 89.95, QED 0.68
Compound (SMILES): O=C(O)CC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1
InChIKey: QAUBNCZLBFZPKK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.59, ALogP 2.5, HBA 4, HBD 2, PSA 89.95, QED 0.67
Compound (SMILES): CCCCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)C(F)(F)F
InChIKey: HKMXHNTXGRDABK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 643.73, ALogP 6.3, HBA 6, HBD 2, PSA 106.5, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccccc4)c3c2C)cc1
InChIKey: CRVJTYWQGPEIGQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.46, ALogP 5.41, HBA 4, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(OC)cc4)c3c2C)cc1
InChIKey: MAVSIHLGKQXFQR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 387.48, ALogP 5.42, HBA 5, HBD 0, PSA 49.17, QED 0.46
Compound (SMILES): O=C(O)CCN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1
InChIKey: POAXPYRRYLKVJQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.55, ALogP 2.48, HBA 5, HBD 1, PSA 76.98, QED 0.8
Compound (SMILES): O=C(O)CCNC1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: YLKMYPPTWZCLOF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.43, ALogP 2.68, HBA 4, HBD 2, PSA 65.46, QED 0.87
Compound (SMILES): O=C(O)COC1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: XZGXQRAEVZSJIH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.39, ALogP 2.71, HBA 4, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): O=C(O)CCCNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: LUILGBSAWABNTA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 359.47, ALogP 2.84, HBA 4, HBD 2, PSA 82.53, QED 0.76
Compound (SMILES): CCNC(=O)/N=c1\sn(CC)c(=O)n1-c1ccccc1
InChIKey: XKPDTDAOVRTTRA-QINSGFPZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 292.36, ALogP 1.35, HBA 5, HBD 1, PSA 68.39, QED 0.93
Compound (SMILES): Cn1sc(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YSRWHCMGAXQJDJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.23, ALogP 0.74, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCCC3C(=O)O)cc2c1
InChIKey: VBGNIIGPQKKQBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.62, ALogP 1.4, HBA 6, HBD 4, PSA 177.41, QED 0.21
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(CC(C)C)c3c2C)cc1
InChIKey: VIOLNSMRNUAXCN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.47, ALogP 4.94, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
InChIKey: SCQMRTUMHGZDGV-RRNXAADDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 65.0
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 786.97, ALogP 3.06, HBA 10, HBD 5, PSA 196.88, QED 0.1