lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3ccc(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])ccc21.[K+].[K+]
InChIKey: VFVYBUBDICVINW-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 468.55, ALogP 3.7, HBA 6, HBD 2, PSA 127.2, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OREKCURGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: UXLACDKTWCDPEZ-BJMMVJROSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 576.59, ALogP -5.56, HBA 9, HBD 9, PSA 307.56, QED 0.06
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: XRPRRDYTGFENHV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 425.53, ALogP 1.49, HBA 6, HBD 2, PSA 104.55, QED 0.44
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: RLVMZEQCHVFJEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 390.52, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): O=c1c(Br)ccc2n1CC1CNCC2C1
InChIKey: DWDCLEHDNICBMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cc(N)ccc1[N+](=O)[O-]
InChIKey: UHYJRLCDGNNSDD-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.48, ALogP 3.83, HBA 6, HBD 3, PSA 158.42, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): NC(=O)C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LQQZROUEVYSTCD-USZNOCQGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 603.62, ALogP -5.72, HBA 10, HBD 10, PSA 327.59, QED 0.07
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LQQZROUEVYSTCD-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 603.62, ALogP -5.72, HBA 10, HBD 10, PSA 327.59, QED 0.07
Compound (SMILES): C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RNRNOOHZNNWVAO-RHYQMDGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 560.59, ALogP -4.58, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(CCO)n1
InChIKey: TYJWICLQOOJZIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.27, ALogP 4.12, HBA 4, HBD 3, PSA 79.18, QED 0.76
Compound (SMILES): CNC(=O)Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: XLXYTDQVAZQQMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.29, ALogP 3.88, HBA 4, HBD 3, PSA 88.05, QED 0.73
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1N
InChIKey: JGWVBIHUBXXZBE-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.31, ALogP 2.8, HBA 4, HBD 1, PSA 52.55, QED 0.78
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21
InChIKey: XOTNZDGXFOVGTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 505.31, ALogP 5.86, HBA 6, HBD 2, PSA 108.74, QED 0.46
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: GSKXJQZBERQLFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: HCXKSJKYSGOXPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.34, ALogP 6.43, HBA 3, HBD 2, PSA 58.95, QED 0.52
Compound (SMILES): Cc1nc2c(CCc3ccccc3)cccn2c1CC#N
InChIKey: XWYWQCJAVLHECB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.36, ALogP 3.49, HBA 3, HBD 0, PSA 41.09, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(F)c2)n1
InChIKey: WUSBLDMZPYBKMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.3, ALogP 6.26, HBA 3, HBD 2, PSA 58.95, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: WWWFKRCQKBNBSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.76, ALogP 6.77, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: WXIGXEUIMTVEEY-UCFFOFKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 337.45, ALogP 3.64, HBA 5, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1c(OCCN2CCSCC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HJIZKRPOTBXWRI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.51, ALogP 2.37, HBA 7, HBD 0, PSA 55.15, QED 0.78
Compound (SMILES): Cc1c(OCCN2CCOCC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LELKEIZHUOTKHQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.44, ALogP 1.65, HBA 7, HBD 0, PSA 64.38, QED 0.79
Compound (SMILES): Cc1c(OCCN2CCCC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VDEZRJUMCJLJDA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.44, ALogP 2.41, HBA 6, HBD 0, PSA 55.15, QED 0.82
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3cccc4ccccc34)ccc12
InChIKey: YIBUSBOEZZBZIT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 387.44, ALogP 4.36, HBA 5, HBD 0, PSA 51.91, QED 0.52
Compound (SMILES): C/C(=C(/F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2ccnc(N)c2c1
InChIKey: SIQLZBWCHLFTRE-HAHDFKILSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.53, ALogP 4.47, HBA 5, HBD 3, PSA 128.17, QED 0.37
Compound (SMILES): O=C(c1c[nH]c2cc(O)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: QGZHRJOVKBRAQW-MYJWUSKBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 325.39, ALogP 2.86, HBA 5, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RNRNOOHZNNWVAO-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 560.59, ALogP -4.58, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: FXHVCSNPUNIJQK-KTUHFWJKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 951.09, ALogP 2.1, HBA 9, HBD 10, PSA 308.08, QED 0.05
Compound (SMILES): CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O
InChIKey: PJWHOPKRRBUSDH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 242.27, ALogP 2.91, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): CCCCCCC(C(C)O)n1cnnn1
InChIKey: OWCNYEHLPOMJOI-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 212.3, ALogP 1.57, HBA 5, HBD 1, PSA 63.83, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cc(Br)cc(Br)c2)no1
InChIKey: ZMLJJMNACKVEOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.1, ALogP 5.14, HBA 3, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KQBCICUZWLXVRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.17, ALogP 3.74, HBA 2, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N(C(N)=O)c2c(Cl)cccc2Cl)ccc1CO
InChIKey: QUARCUJRRQAKKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.28, ALogP 5.82, HBA 2, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)on1
InChIKey: XRCANHQVDHJMAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.31, ALogP 4.63, HBA 3, HBD 2, PSA 67.16, QED 0.84
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)Cc3ccncc3)CC2)cc1
InChIKey: LBCXFPZCIKKGSB-VWLOTQADSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 466.63, ALogP 3.33, HBA 6, HBD 1, PSA 88.76, QED 0.36
Compound (SMILES): O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: UQQSRJHAOLWGGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 456.41, ALogP 4.22, HBA 8, HBD 2, PSA 119.34, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIKey: SKDLGPGMOATMSN-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.62, ALogP 3.74, HBA 5, HBD 1, PSA 75.87, QED 0.38
Compound (SMILES): O=c1oc2cccc(O)c2c(O)c1Cc1ccccc1
InChIKey: SLSNVVVTKCREAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cccc(c2)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: GJTFLSXWEKTYAH-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.61, ALogP -2.06, HBA 8, HBD 9, PSA 252.9, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XYOKUUVUGGBFHW-GUBZILKMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 489.51, ALogP -3.87, HBA 8, HBD 9, PSA 252.9, QED 0.09
Compound (SMILES): O=C(c1c[nH]c2cc(-c3ccccc3)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: YTNZFOHBEZXYTL-BBQAJUCSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.49, ALogP 4.82, HBA 4, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): COc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)c[nH]c2c1
InChIKey: XWTPEORWVGDDKR-ATNAJCNCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 339.42, ALogP 3.16, HBA 5, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)[C@@H]1CSC(c2cccnc2)N1
InChIKey: VJEBQHCMPOBPER-BUSXIPJBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.42, ALogP 3.46, HBA 4, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCN(CCO)CCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: UCJNWRBNRFBYHI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.45, ALogP 1.63, HBA 7, HBD 1, PSA 75.38, QED 0.75
Compound (SMILES): COCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: XHSWPPKWGNYCAH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.36, ALogP 1.96, HBA 6, HBD 0, PSA 61.14, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: YQPKPBAXJUYWHH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.45, ALogP 2.66, HBA 6, HBD 0, PSA 55.15, QED 0.76
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCO)c(=O)[nH]2)ccc1C
InChIKey: FVGLDJUYIUWVDL-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.36, ALogP 1.53, HBA 5, HBD 3, PSA 87.12, QED 0.76
Compound (SMILES): O=C(c1c[nH]c2cc(Br)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: KNWYCIOALCUCGR-MYJWUSKBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 388.29, ALogP 3.91, HBA 4, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)C1CCC(=O)N1C(=O)OCc1ccccc1
InChIKey: GTBBDUUGZFMWKC-SBJNEVENSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 573.43, ALogP 3.9, HBA 8, HBD 1, PSA 111.99, QED 0.44
Compound (SMILES): O=C(c1c[nH]c2cc(F)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: YDHFAXSBGNWRNQ-MYJWUSKBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 327.38, ALogP 3.29, HBA 4, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCCCCCC(C(C)O)n1ccnn1
InChIKey: TZLUBGSAPXMWLX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 211.31, ALogP 2.17, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): CCCCCCC(C(C)O)n1ccnc1
InChIKey: NEUJWNIPOOBBPG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 210.32, ALogP 2.78, HBA 3, HBD 1, PSA 38.05, QED 0.7
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: SPQNXJVWMXXMNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.57, ALogP 4.68, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: RGNVSYKVCGAEHK-GUBZILKMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.47, ALogP -5.67, HBA 9, HBD 11, PSA 299.15, QED 0.05
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OBLNMUKJWUIHTD-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 566.57, ALogP -3.92, HBA 9, HBD 10, PSA 301.65, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: UKHVQZVXQRGRSL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 459.59, ALogP 3.11, HBA 6, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)Cc3ccncc3)CC2)cc1
InChIKey: LBCXFPZCIKKGSB-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.63, ALogP 3.33, HBA 6, HBD 1, PSA 88.76, QED 0.36
Compound (SMILES): COc1cc2ccccc2c2c1CC(N)CC2
InChIKey: QLIIOZINQKDPNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 227.31, ALogP 2.66, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): COc1ccc(C)c2c1CC(N)CC2
InChIKey: YZQQGGMINNZRSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 191.27, ALogP 1.82, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1C[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
InChIKey: BNQNTXHOOVILTC-NYHFZMIOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.3, ALogP 3.75, HBA 6, HBD 0, PSA 73.66, QED 0.54
Compound (SMILES): CN(C)CCSc1nc2ccccc2c2c1COc1ccccc1-2
InChIKey: ULYOCVFMAWBIFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.46, ALogP 4.45, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): CCN1CCN(c2nc3ccccc3c3c2COc2ccccc2-3)CC1
InChIKey: IYTZBBHXVFCSPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.45, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2COc2ccccc2-3)CC1
InChIKey: DOXIMGADJYSYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.42, ALogP 3.55, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): CC(=O)COc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: OZPPFPUPYKDMGT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.34, ALogP 1.91, HBA 6, HBD 0, PSA 68.98, QED 0.86
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: GSXJSGMDWKPVBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CNC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: WLDPGJZLPNBYIK-DOPMPYFGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 366.45, ALogP 2.81, HBA 6, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1
InChIKey: SKDLGPGMOATMSN-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.62, ALogP 3.74, HBA 5, HBD 1, PSA 75.87, QED 0.38
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2cc(OCCC)ccc21
InChIKey: QMMPJBLUTFEACX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.57
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1
InChIKey: ZQBLSLFKJNHPPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.17, ALogP 4.75, HBA 3, HBD 2, PSA 67.16, QED 0.86
Compound (SMILES): CCCCc1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1
InChIKey: PHGZSRHFKHZTDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.2, ALogP 4.97, HBA 3, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): Clc1ccc(C2=CCCC3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCCl
InChIKey: SZCUJDVEJHDTFO-IHRRRGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.88, ALogP 1.23, HBA 5, HBD 2, PSA 97.03, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)on1
InChIKey: XSHFZWVTHUGFJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 328.2, ALogP 4.92, HBA 3, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)no1
InChIKey: HLGLVMKQMJKHKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.31, ALogP 3.62, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: YFBXBYGXHKOXOG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.5, ALogP 7.22, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(CO)cc2)cc1
InChIKey: AUEUQGHVNOSGSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.61, ALogP 4.65, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LHNWVKNNZQIKAL-CQJMVLFOSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 626.78, ALogP -1.41, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): C[N+](C)(C)CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UYFVABWFCNUFPW-NFGXINMFSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 640.81, ALogP -1.02, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1
InChIKey: KYVFJYBUJJRZOW-SDHOMARFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 572.7, ALogP 3.6, HBA 7, HBD 4, PSA 151.15, QED 0.16
Compound (SMILES): CCCCC(COC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NIXWNBQRBLCELC-IBDZFHDISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 660.85, ALogP 4.01, HBA 8, HBD 4, PSA 164.46, QED 0.11
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC)cc32)cc1
InChIKey: OBOAGEHLDWYUQB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.43, ALogP 4.45, HBA 6, HBD 1, PSA 83.45, QED 0.64
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cc(Cl)ccc1C#N
InChIKey: LICYLWNJJCPFSD-HYARGMPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 469.93, ALogP 4.87, HBA 4, HBD 2, PSA 113.05, QED 0.52
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(CN)c1
InChIKey: XOWNLMQVFAXMAZ-PXLXIMEGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.51, ALogP 3.8, HBA 4, HBD 3, PSA 115.28, QED 0.51
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)C)C(C)C
InChIKey: NDGGHPBDTFRDOS-QVIGFXSOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.77, ALogP 4.57, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(F)(F)F
InChIKey: KBBSLXISIBNFJX-AVGNSLFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.41, ALogP 1.55, HBA 5, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RKSHZSNKMSLOIR-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 667.7, ALogP -5.02, HBA 10, HBD 11, PSA 331.08, QED 0.05
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UEVAHGMTRWGMTB-JBXUNAHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu by displacement of radioligand [3H]DAGO in rat brain membrane
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 611.75, ALogP -1.37, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: HXLXOFNHJPAVCZ-XUJYPJAKSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 640.81, ALogP -1.02, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCC(F)C(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: RCMCOMRENMFXOA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 568.65, ALogP 6.56, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(C(Oc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: CWDASHXSVSFWKM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity against human glucagon receptor (h-GlucR) was determined
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.63, ALogP 6.18, HBA 6, HBD 3, PSA 121.89, QED 0.21
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCI
InChIKey: YYZXJPDAPACBTG-IHRRRGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468.33, ALogP 1.43, HBA 5, HBD 2, PSA 97.03, QED 0.21
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCBr
InChIKey: ILDHXYXFZOARAP-IHRRRGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.33, ALogP 1.39, HBA 5, HBD 2, PSA 97.03, QED 0.3
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1N1CCN(C)CC1
InChIKey: WPXAKOKXJWQZFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.46, ALogP 0.98, HBA 7, HBD 1, PSA 79.7, QED 0.85
Compound (SMILES): OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MIEQTGGXHMZWBB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.54, ALogP 3.83, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2occ(CC(C)N)c2c1
InChIKey: PMAFEFSQHHKAKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity on 5-hydroxytryptamine 1A receptor labeled by [3H]8-OH-DPAT
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 205.26, ALogP 2.33, HBA 3, HBD 1, PSA 48.39, QED 0.84
Compound (SMILES): O=C(O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: JJLDJASXHCEZBR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.39, ALogP 4.16, HBA 6, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): COc1ccc(C2=C(C(=O)O)[C@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: BATSJXIVNKJCKQ-SANMLTNESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: NPCYNHXMFOOEQQ-FKBYEOEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.59, ALogP 1.99, HBA 5, HBD 5, PSA 135.85, QED 0.3
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(NN)c1
InChIKey: IQZSVOPRBMRTTA-KGENOOAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 440.5, ALogP 3.63, HBA 5, HBD 4, PSA 127.31, QED 0.26
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(OC)cc3)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: KEBCCDBUEWIYNJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.5, ALogP 5.51, HBA 5, HBD 1, PSA 74.22, QED 0.52
Compound (SMILES): COc1ccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C#N)c1
InChIKey: NMQGBNKBSUPGOS-HZHRSRAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for inhibition of Coagulation factor X
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 465.51, ALogP 4.22, HBA 5, HBD 2, PSA 122.28, QED 0.53
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: WXXYDNBBYJAJES-MBKURTIGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.75, ALogP 4.94, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): C[C@]12CCC3C4=CCC(=O)C=C4CCC3C1CC[C@@]21CCC(=O)O1
InChIKey: YNPKYBDWUNXLBC-GAYSYORFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory activity against human placenta 17-beta-hydroxysteroid dehydrogenase type 2 (17-beta-HSD type 2)
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.44, ALogP 4.12, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCF
InChIKey: GDQZBSIOBPOICN-IHRRRGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.43, ALogP 0.96, HBA 5, HBD 2, PSA 97.03, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GOMJXJNWVQKFIZ-JAMJHWDISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1000.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: UOYKXDHUVHZSRD-UDZIBINJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1023.2
Compound (SMILES): C1=C(c2cccnc2)C2CCN1CC2
InChIKey: PCNGVLCVMWZSOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 186.26, ALogP 2.15, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CCCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: GEXLWFJEDGQQNS-AIOZOAKWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 588.64, ALogP -3.8, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CCCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: GKSZXMSYBGLUJH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 235.29, ALogP 2.05, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: OZPCMYKOSKILNC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 207.24, ALogP 1.27, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): Nc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: UZDUTNNGXUWATH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.24, ALogP 1.63, HBA 5, HBD 3, PSA 92.51, QED 0.62