lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: ZFZOHFAASQHWER-YPKYBTACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 697.79, ALogP 3.34, HBA 9, HBD 4, PSA 187.92, QED 0.1
Compound (SMILES): COC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: HAGLIWSXXXJOAR-VNQANMTISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.62, ALogP 3.23, HBA 5, HBD 4, PSA 104.73, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: QFBSFEVNNJBNOX-MSOLQXFVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.44, ALogP 1.46, HBA 6, HBD 3, PSA 117.78, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C=C(C)C)cc2)CC1
InChIKey: ZQJARSFDPKNFNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 374.48, ALogP 3.38, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](OCCN)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: AZWUNFSPIAYYOZ-XYMYCTPNSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1222.49
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](OCCN)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VGPFEPBLDVBLGD-YTTJGAEGSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1194.44
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-NVQXNPDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1(C)C
InChIKey: NKOLJMIQXZQETL-OYNCUSHFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 337.83, ALogP 0.93, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): O=C1Nc2ccc(F)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: LFWUWYZYISTASL-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.24, ALogP 3.13, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Cc1c(-c2cccc(O)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: DSPYGRHBEAKREG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.55, ALogP 3.59, HBA 7, HBD 1, PSA 80.36, QED 0.38
Compound (SMILES): N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IYDTWLIGTRMAPG-SSEXGKCCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 511.67, ALogP 4.43, HBA 5, HBD 1, PSA 75.87, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)/C=C/c3ccc(OC)cc3)cc2)CC1
InChIKey: BYKHDCPMWIUHPJ-VGOFMYFVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.55, ALogP 4.13, HBA 6, HBD 0, PSA 68.31, QED 0.31
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnco3)CC2)cc1
InChIKey: XDXVWRAGPFLSNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.52, ALogP 3.66, HBA 6, HBD 0, PSA 75.88, QED 0.41
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
InChIKey: SVIMUPSLLBQFMS-PFWSVGDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 608.8, ALogP 1.33, HBA 7, HBD 4, PSA 148.51, QED 0.28
Compound (SMILES): Cc1c(-c2ccc(Oc3ccccc3)cc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: LNGXWTLFKRGUFX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 582.65, ALogP 5.67, HBA 7, HBD 0, PSA 69.36, QED 0.2
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: UDWOCRVBJNZFKS-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCN1CCN(c2nc3ccccc3c3c2cc(OC)c2ccccc23)CC1
InChIKey: RHDDRFXTUXAQSJ-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.48, ALogP 4.69, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): O=CN1C(c2cccnc2)SC[C@H]1C(=O)c1c[nH]c2ccccc12
InChIKey: PKKHIVDUFQBZTL-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.4, ALogP 3.02, HBA 4, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1C(c2cccnc2)SC[C@H]1C(=O)c1c[nH]c2ccccc12
InChIKey: HZIXQRSEFIOLCL-LROBGIAVSA-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 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 409.51, ALogP 4.8, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): COc1cc2[nH]cc(C(=O)[C@@H]3CSC(c4cccnc4)N3)c2cc1OC
InChIKey: BVCGQEYSJSJEPY-FUKCDUGKSA-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 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.45, ALogP 3.17, HBA 6, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): CC(C)=CCN1CCC2(CCCc3ccccc32)CC1
InChIKey: FZKJBLCZXHAPBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 269.43, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCCN1CCC2(CCCc3ccccc32)CC1
InChIKey: GWZNBTHONPZRPP-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 257.42, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OUOMLZAHOSXYHR-GYCJOSAFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.5, ALogP 2.7, HBA 6, HBD 3, PSA 117.78, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)Cc3ccccc3)cc2)CC1
InChIKey: ZRYOOEBGABRJDU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.51, ALogP 3.66, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: OGLKHSQISDJZCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 360.45, ALogP 2.99, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): CCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: KZBINGTZAGPLQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 362.47, ALogP 3.21, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CC(=O)OC[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1(C)C
InChIKey: DNKLOQMFCMRSQQ-ACLDMZEESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 295.74, ALogP -0.1, HBA 5, HBD 0, PSA 80.75, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)cc1
InChIKey: DUGNTOIZHKXVCZ-CMKODMSKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.56, ALogP 1.56, HBA 8, HBD 0, PSA 124.12, QED 0.34
Compound (SMILES): O=C1N(Cc2cccc(-c3nc[nH]n3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2nc[nH]n2)c1
InChIKey: JJPAWNWDPWKLCQ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 640.75, ALogP 4.64, HBA 7, HBD 4, PSA 147.15, QED 0.17
Compound (SMILES): O=C1N(Cc2cccc(-c3c[nH]nn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2c[nH]nn2)c1
InChIKey: RDGHXKOZJGWPHA-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 640.75, ALogP 4.64, HBA 7, HBD 4, PSA 147.15, QED 0.17
Compound (SMILES): CCCCCN(C)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: QVUHMMMHHKWADN-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.56, ALogP 4.26, HBA 3, HBD 1, PSA 84.4, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C5/SC(=O)NC5=O)cc43)ccc21
InChIKey: KKABGOOTLHQIHG-HYARGMPZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.59, ALogP 6.42, HBA 4, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: YAHHRXJSFNSREE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.74, ALogP 2.6, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: RRBAAJBNIJBAEA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.32, ALogP 1.96, HBA 4, HBD 5, PSA 120.46, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: FGGOECPJNJCERE-RTWAWAEBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.55, ALogP 3.03, HBA 7, HBD 3, PSA 130.09, QED 0.41
Compound (SMILES): N[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)c1ccccc1
InChIKey: PIIKAHNRVYTSPK-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 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 421.54, ALogP 2.89, HBA 5, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(C)c(C(=O)[C@@H]3CSC(c4cccnc4)N3)c2c1
InChIKey: RBNQXICCPSZXGJ-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.45, ALogP 3.77, HBA 4, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: YTIOGZLHYJDYTK-VFFRCKCKSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: AZYKMZOJGGSIIB-DXWQYRMGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): COc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FVUMVRZMKJTVOG-SXHXOKGWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): O=C1N(Cc2cccc(-c3ncc[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2ncc[nH]2)c1
InChIKey: LTSTXUQEHQNBBZ-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 638.77, ALogP 5.85, HBA 5, HBD 4, PSA 121.37, QED 0.15
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: MMIDVSOIHUMUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 2.63, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): COc1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2C)cc1
InChIKey: MALHEQSGVSDIRM-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 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.43, ALogP 3.53, HBA 6, HBD 0, PSA 61.14, QED 0.67
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(Br)c(O)cc32)c2cc(O)c(Br)cc21
InChIKey: CIJFECHCVAAGIQ-UHFFFAOYSA-N
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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.21, ALogP 6.27, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-GJZUVCINSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCSCCC(=O)O
InChIKey: RCGYQAZHHZBXTR-LKUXFXEPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CC(C)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: WUAKHYKTJKHZOM-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 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 401.55, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCSCC(=O)O
InChIKey: TYOKLUCZRWRWLV-BRDXMMLSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.57, ALogP 2.6, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCOCC(=O)O
InChIKey: UWFCXHGOHSCEDY-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.5, ALogP 2.03, HBA 6, HBD 3, PSA 104.06, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: XPMFBRQXMYFOPC-JGEMWAQNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 372.53, ALogP 3.18, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): NC(=O)CCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: IZRMTBCSSCYRTF-DJZRFWRSSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.47, ALogP 2.5, HBA 6, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): NC(=O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: NEMFJZVRNTYKEF-FUKCDUGKSA-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.45, ALogP 2.11, HBA 6, HBD 2, PSA 90.01, QED 0.68
Compound (SMILES): O=C(O)CCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: OEBQLSKYDNNLHG-DJZRFWRSSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.46, ALogP 3.1, HBA 6, HBD 2, PSA 84.22, QED 0.64
Compound (SMILES): COc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: LXBMQHYVLMSHFT-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 275.3, ALogP 1.95, HBA 5, HBD 0, PSA 51.91, QED 0.84
Compound (SMILES): Cc1cnc(NC(=O)C2C(=O)N3c4ccccc4Sc4cccc2c43)s1
InChIKey: DBZXEDKTOPAKFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.47, ALogP 4.32, HBA 5, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIKey: JHORUNUUIHOIPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.42, ALogP 4.42, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3ccccc3OC(F)(F)F)CC2)cc1
InChIKey: WARZQQRPINBDAJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of the C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 499.49, ALogP 4.16, HBA 7, HBD 0, PSA 83.62, QED 0.49
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
InChIKey: NPUNVIPJUAMQEM-GMXVVIOVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.82, ALogP 1.08, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): Cc1c(OCc2cccc3ccccc23)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: GZIQMRPAMVVPAK-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.46, ALogP 4.67, HBA 5, HBD 0, PSA 51.91, QED 0.5
Compound (SMILES): COC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: FPDVGQSEODEEEQ-SFTDATJTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.59, ALogP 2.84, HBA 5, HBD 4, PSA 104.73, QED 0.4
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: USVPOSBOAJRHOO-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.57, ALogP 2.47, HBA 6, HBD 2, PSA 96.1, QED 0.43
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: YECZUVJTDYORCB-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity for human cloned Muscarinic M3 receptors
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 384.56, ALogP 4, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): O=C1N(Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: MWVDAODXAGANDN-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 573.7, ALogP 4.85, HBA 5, HBD 3, PSA 105.58, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIKey: XQYPJPSITWOGIY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.42, ALogP 1.79, HBA 3, HBD 2, PSA 115.61, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S(=O)(=O)[C@H]23)cc1
InChIKey: NEQGXTDPLDHZMS-YQQAZPJKSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 517.58, ALogP 0.9, HBA 10, HBD 0, PSA 150.42, QED 0.23
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: NQVNEFLFZVEJSK-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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.6, ALogP 3.02, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CNCC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SJQFNVCRPKMBTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 359.47, ALogP 1.41, HBA 5, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): N[C@H](CC1CCCCC1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SIFNBTNSQZZNNX-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441.62, ALogP 3.49, HBA 5, HBD 1, PSA 75.87, QED 0.44
Compound (SMILES): CCN1CCN(c2nc3ccccc3c3c2oc2ccccc23)CC1
InChIKey: ZLZCBCAPHFZRQJ-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.42, ALogP 4.28, HBA 4, HBD 0, PSA 32.51, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2oc2ccccc23)CC1
InChIKey: AXXBKGLWQLKREC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The compound was tested for their binding affinity towards 5-hydroxytryptamine 4 receptor from guinea pig striatum using [3H]GR-113808 as radioligand.
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.39, ALogP 3.89, HBA 4, HBD 0, PSA 32.51, QED 0.53
Compound (SMILES): COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIKey: QEKGGRXXFXFZAV-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards angiotensin II AT2 receptor subtype was determined using rat isolated adrenal cortical microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.58, ALogP 4.42, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(C(=O)O)cc43)ccc21
InChIKey: ORVWRLJXZZBPEJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.47, ALogP 5.8, HBA 2, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(CCC(=O)O)cc43)ccc21
InChIKey: DZGIOQCOHRMFAU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.6, ALogP 6.58, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): N[C@@H](C(=O)O)C1Cc2ccccc2C1
InChIKey: GUDHMDVRURNAHL-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 191.23, ALogP 0.81, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): Cc1nnc2n1C1=C(C(c3ccccc3Cl)=NC2C)C2CCN(C(=O)C3CC3)CC2S1
InChIKey: HKRNLAZEYNQDEI-UHFFFAOYSA-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 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454, ALogP 4.35, HBA 6, HBD 0, PSA 63.38, QED 0.68
Compound (SMILES): C=CCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: NCGOSAASIOCCBF-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 301.34, ALogP 2.5, HBA 5, HBD 0, PSA 51.91, QED 0.81
Compound (SMILES): COc1ccccc1COc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: FMXMTWLRDZFHQG-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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 381.43, ALogP 3.53, HBA 6, HBD 0, PSA 61.14, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC(C)C)cc2)CC1
InChIKey: LESFXMYDPQCDFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 376.5, ALogP 3.46, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: VSWMKFWTWGIJGV-GOTSBHOMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)NO)(N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VQXXXMXDXGETFY-DWXRJYCRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.55, ALogP 3.3, HBA 6, HBD 2, PSA 95, QED 0.41
Compound (SMILES): CCc1c(OCCN2CCN(C)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: KBILAANBBWSAMD-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 401.51, ALogP 1.82, HBA 7, HBD 0, PSA 58.39, QED 0.73
Compound (SMILES): CN1CCN(CCOc2ccc3c(=O)cc(N4CCOCC4)oc3c2)CC1
InChIKey: PSAHDTPFYWULQN-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 373.45, ALogP 1.26, HBA 7, HBD 0, PSA 58.39, QED 0.78
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2O)cn1
InChIKey: RCGIEIQNALTNJQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.3, ALogP 4.26, HBA 4, HBD 5, PSA 124.12, QED 0.13
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cn1
InChIKey: ZYUQYRYRZFMDJK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.3, ALogP 4.41, HBA 4, HBD 5, PSA 124.12, QED 0.18
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1
InChIKey: MQAWKKFGLSLALH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.4, ALogP 3.65, HBA 4, HBD 5, PSA 124.12, QED 0.21
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccc(F)cc3Cc3cccc1c32
InChIKey: SVCMBZWRYURYMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.39, ALogP 3.59, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccc(F)cc3Cc3cc(F)cc1c32
InChIKey: KIMKRVUHRANCNX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.38, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): Cc1[nH]c2cc(OCc3ccccc3)ccc2c1C(=O)[C@@H]1CSC(c2cccnc2)N1
InChIKey: ZETIYJQATOWHHF-XADRRFQNSA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 429.55, ALogP 5.04, HBA 5, HBD 2, PSA 67.01, QED 0.42
Compound (SMILES): O=C(c1cn(C(=O)N2CCOCC2)c2ccccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: RIEFLJGWNXEMSW-YMXDCFFPSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 422.51, ALogP 2.92, HBA 7, HBD 1, PSA 76.46, QED 0.65
Compound (SMILES): O=C(c1c[nH]c2cc(Oc3ccc(F)cc3)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: BTORIACRBGWOOJ-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 419.48, ALogP 5.08, HBA 5, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(-c4cc[nH]n4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: XRYNUFMTUIJXSU-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 587.72, ALogP 5.04, HBA 5, HBD 4, PSA 118.71, QED 0.18
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CCCCC3)cc2)CC1
InChIKey: CFANDXVYVGVAJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.54, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): NC(=O)NCCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: QPPWBCYFCAXEDY-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 395.49, ALogP 2.29, HBA 6, HBD 3, PSA 102.04, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: YYEJTQDGUKFSBP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 360.45, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): CCCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: LSVDVSGWHKKGEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.61, ALogP 5.16, HBA 5, HBD 0, PSA 59.08, QED 0.3
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIKey: APWFCAIPADXVIC-GMXVVIOVSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.43, ALogP 0.71, HBA 8, HBD 0, PSA 124.12, QED 0.27
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S1(=O)=O
InChIKey: VTFMQNWEFOVHGD-SGMGOOAPSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.46, ALogP -0.18, HBA 8, HBD 0, PSA 124.12, QED 0.37
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)CCCCCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: YJJRPPZVQBONEH-NOEKLFLESA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1164.41
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)CCCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: OJPVZUUCRJMOOS-SPHRYDHZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1136.35
Compound (SMILES): COc1c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc12
InChIKey: CWHFSSWDHIQFGD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.44, ALogP 4.26, HBA 4, HBD 5, PSA 120.46, QED 0.2
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2O)cc1
InChIKey: CMNQRWIDOWCLAC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 496.31, ALogP 4.86, HBA 3, HBD 5, PSA 111.23, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cc1
InChIKey: JHJNAYDSHWDOOX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.31, ALogP 5.02, HBA 3, HBD 5, PSA 111.23, QED 0.17
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: JJQSAOKOKMOWPQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 410.21, ALogP 2.86, HBA 3, HBD 5, PSA 111.23, QED 0.3
Compound (SMILES): O=C(O)Cn1c(=O)ccc2cc(O)ccc21
InChIKey: VDYFIKQEBBKQES-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of crude aldose reductase of rat lens
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.2, ALogP 0.79, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): Cc1cc(=O)n(CC(=O)O)c2ccccc12
InChIKey: VKKWCKNFSMMXJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 217.22, ALogP 1.39, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): COc1ccc2c(ccc(=O)n2CC(=O)O)c1
InChIKey: CHNXZDVEGNIZLG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of crude aldose reductase of rat lens
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 233.22, ALogP 1.09, HBA 4, HBD 1, PSA 68.53, QED 0.86
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
InChIKey: JXBBNZJGCYLUFM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.41, ALogP 4.26, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cccc(-c3ccccc3)c2O)cc1
InChIKey: OFKBBMJLIRQERB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 346.39, ALogP 3.62, HBA 3, HBD 5, PSA 111.23, QED 0.37
Compound (SMILES): CC(C)(C)c1oc2ccccc2c1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: DVVNYBYVRSUJIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.64, ALogP 8.07, HBA 5, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIKey: IWXNYAIICFKCTM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 283.35, ALogP 0.63, HBA 3, HBD 2, PSA 115.61, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCCC1
InChIKey: WITSYJHGEIZBQU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.41, ALogP 0.49, HBA 4, HBD 2, PSA 118.85, QED 0.62
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(O)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(O)ccc21
InChIKey: IWMOCSLVFAOWEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 594.72, ALogP 7.39, HBA 8, HBD 4, PSA 108.52, QED 0.14
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccc(Cl)c3n2C)c(C(=O)Nc2ccccc2)c2cccc(Cl)c21
InChIKey: XXZKVHUDQGDVAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17