lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O
InChIKey: UOMOHVALINFUIP-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.28
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccsc4)CC3)[C@@H]1CO2
InChIKey: IPLOTOHAAAUTMK-UDUWVDIRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): O=C(CC(O)C(=O)O)c1cccc(F)c1
InChIKey: SFWCQBYQQBNAPI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 212.18, ALogP 0.84, HBA 3, HBD 2, PSA 74.6, QED 0.73
Compound (SMILES): CNC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: PKCCDHLPYXYKMT-LKGUXBDMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.39, ALogP -2.37, HBA 12, HBD 5, PSA 186.46, QED 0.31
Compound (SMILES): Nc1nc(-c2cnn(CC(=O)O)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ULAYZWXYKFTLCQ-YPKZDWGUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.34, ALogP -2.03, HBA 12, HBD 5, PSA 194.66, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)cn2)cc1
InChIKey: LXIJGOPVTSVKPS-DYVMYPEFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.54, ALogP 1.23, HBA 11, HBD 4, PSA 157.36, QED 0.33
Compound (SMILES): CCCNC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: OZGYAOUFRAIHMJ-OXQGGJHDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 432.44, ALogP -1.59, HBA 12, HBD 5, PSA 186.46, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccnc4)CC3)[C@@H]1CO2
InChIKey: GEBHRBBICJPJRU-BFAOIYKGSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 464.57, ALogP 2.93, HBA 8, HBD 0, PSA 68.65, QED 0.62
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: OTLNPYWUJOZPPA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 167.12, ALogP 1.29, HBA 3, HBD 1, PSA 80.44, QED 0.53
Compound (SMILES): CCNC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: FVZQVLRTPRQURY-DMEFTLKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.41, ALogP -1.98, HBA 12, HBD 5, PSA 186.46, QED 0.3
Compound (SMILES): Cc1sc(C)c2c1CCCc1cnn(-c3ccccc3)c1-2
InChIKey: DEBJKZVBXLWEAQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.42, ALogP 4.71, HBA 3, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): CCCn1ncc2c1-c1c(C)sc(C)c1CCC2
InChIKey: NJGXPLCCNMCTEL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 260.41, ALogP 4.13, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCc1cnn(C)c1-2
InChIKey: UJQOABPSKFUADC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 232.35, ALogP 3.25, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Nc1nc(-c2cnn(CCCC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LFHIQESWUFPNSZ-UVLLPENVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.54, ALogP 1.24, HBA 11, HBD 4, PSA 157.36, QED 0.41
Compound (SMILES): Clc1ccc(C2=CCNCC2)cc1
InChIKey: SXOMHACGFSJBIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 193.68, ALogP 2.72, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c(Cl)c2)CC1
InChIKey: JAUMKMDGCWUQCV-XVNBXDOJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(100-200)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.82, ALogP 5.5, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): Nc1nc(N/N=C\C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-PNHMZMSVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for Adenosine A2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Nc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RCZJMXUMKREDMI-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.85, ALogP 0.53, HBA 11, HBD 4, PSA 157.36, QED 0.35
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1
InChIKey: BDCJAGQAAOPKLF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Trypsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.49, ALogP 2.4, HBA 6, HBD 3, PSA 104.7, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@H](NC(=O)CCc2ccc(OS(=O)(=O)O)cc2)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDLOTEQZLXZCSI-LTLCPEALSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 947.04, ALogP 0.57, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WLTSODCLBUFUDX-MEBUQTMISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity towards Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 977.11, ALogP 1.65, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GUXRAKLYIXOIFQ-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 977.11, ALogP 1.5, HBA 11, HBD 10, PSA 334.38, QED 0.04
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZPVLTIXYQGANFL-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.37, ALogP -1.62, HBA 13, HBD 4, PSA 183.66, QED 0.36
Compound (SMILES): Nc1nc(-c2cnn(CC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BWUDUNHQQNVAHC-KHTYJDQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.48, ALogP 0.46, HBA 11, HBD 4, PSA 157.36, QED 0.45
Compound (SMILES): Cc1ccc(-c2cnn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: SMHXFNFQIACRLB-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.43, ALogP 0.18, HBA 11, HBD 4, PSA 157.36, QED 0.36
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: BJLRXPIBFWXVOO-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 439.43, ALogP -0.12, HBA 12, HBD 4, PSA 166.59, QED 0.33
Compound (SMILES): COC1=CC(=O)C(N[C@@H](CO)C(=O)O)=CC1=O
InChIKey: DAIODCQFXXBJKC-LURJTMIESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Insulin-like growth factor I receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.2, ALogP -1.41, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): CC(O)C(/N=C1/C=C(O)/C(=N\C(C(=O)O)C(C)O)C=C1O)C(=O)O
InChIKey: QHXCLHGUXMHBOH-DUGOVBPYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Insulin-like growth factor I receptor
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.3, ALogP -0.57, HBA 8, HBD 6, PSA 180.24, QED 0.35
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN
InChIKey: HXQRGYNEDCHJPJ-WCSIJFPASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Effect of Phosphatidylserine on inhibition of Protein kinase C alpha
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.7, ALogP 4.25, HBA 4, HBD 3, PSA 101.45, QED 0.28
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIKey: YBJOBBMCPNXAPT-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 271.27, ALogP -1.73, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): NC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: NQRSQXXWXGXYDU-HTVVRFAVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 376.33, ALogP -2.7, HBA 12, HBD 5, PSA 200.45, QED 0.32
Compound (SMILES): Nc1nc(-c2cnn(CCCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NKWVNJJZYXEHKE-UVLLPENVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 451.49, ALogP 0.52, HBA 11, HBD 4, PSA 157.36, QED 0.31
Compound (SMILES): Nc1nc(-c2cnn(CCC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OTOIUXZTJYMLMD-VGKBRBPRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.51, ALogP 0.85, HBA 11, HBD 4, PSA 157.36, QED 0.43
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human recombinant adenosine A1 receptor
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.36, ALogP -2.43, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: QUVHYGBJORPKPR-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 271.27, ALogP -1.68, HBA 5, HBD 4, PSA 130.75, QED 0.48
Compound (SMILES): Nc1nc(-c2cnn(CCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GAQVVAKOAPHOLM-VGKBRBPRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 437.46, ALogP 0.13, HBA 11, HBD 4, PSA 157.36, QED 0.33
Compound (SMILES): Cc1cc2cccnc2c2ncccc12
InChIKey: UJAQYOZROIFQHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Clc1cc2cccnc2c2ncccc12
InChIKey: XDUUQOQFSWSZSM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3436 nM (pChEMBL 5.464000225067139)
Descriptors: MW 214.66, ALogP 3.44, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): Nc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AMAIHVYPJNVOIU-KHTYJDQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.43, ALogP -0.07, HBA 11, HBD 4, PSA 157.36, QED 0.34
Compound (SMILES): CCCCCCCCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: XABAQSNFYMDQNG-DYVMYPEFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.58, ALogP 2.02, HBA 11, HBD 4, PSA 157.36, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SWJYEZLPKNELRP-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 369.85, ALogP 3.25, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HINJNZFCMLSBCI-PKOBYXMFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.88, ALogP 2.61, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): CCCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: SZQIRVBJFJWUEK-XWXWGSFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 403.44, ALogP 0.07, HBA 11, HBD 4, PSA 157.36, QED 0.4
Compound (SMILES): CC(C)n1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: GLFBSTDOMFXICF-UBEDBUPSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP -0.54, HBA 11, HBD 4, PSA 157.36, QED 0.47
Compound (SMILES): Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: AMMBIFRFVRSMSP-AKAIJSEGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP -1.58, HBA 11, HBD 4, PSA 157.36, QED 0.44
Compound (SMILES): Nc1nc(-c2cn[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SARCUIHUUGEKRL-HTVVRFAVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.31, ALogP -1.59, HBA 10, HBD 5, PSA 168.22, QED 0.38
Compound (SMILES): C=CCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: MJLSFASCYUXQKU-XWXWGSFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.43, ALogP -0.15, HBA 11, HBD 4, PSA 157.36, QED 0.31
Compound (SMILES): Cc1ccnc(-c2cc(C)ccn2)c1
InChIKey: NBPGPQJFYXNFKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): O=C(CC(O)C(=O)O)c1cccc(Cl)c1
InChIKey: KVBQYDKDYQZJQR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 228.63, ALogP 1.36, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCCc1ccccc1
InChIKey: ZIHZOSOFNXOFCF-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.27
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)Cc1ccccc1
InChIKey: VPLBUOGKJQGYQO-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.21
Compound (SMILES): CCOC(=O)CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: RVAOXOAMYXAESW-DMEFTLKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.42, ALogP -2.5, HBA 14, HBD 5, PSA 212.76, QED 0.23
Compound (SMILES): CC1C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIKey: CARDZWUJKAFXIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.41, ALogP 3.36, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: FIZVYICXTDGLOE-IACUBPJLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 0.22, HBA 5, HBD 3, PSA 121.96, QED 0.58
Compound (SMILES): CCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: LCFSIJBXLXMEAM-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 397.48, ALogP -0.07, HBA 5, HBD 4, PSA 160.34, QED 0.3
Compound (SMILES): Cc1noc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: RFMPOLCSSNYYIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): CN1CC(c2ccc(F)cc2)=C(c2ccccc2)O1
InChIKey: NUXLODDWUMTCBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 255.29, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1CC(c2ccccc2)=C(c2ccc(F)cc2)O1
InChIKey: YMXUABAWYDXQKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.29, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CC1)B(O)O
InChIKey: QFBJYRZRHFZHEL-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.28
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)C(C)CC
InChIKey: DFWWIDHDAIZSDT-JTWCMULTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): COC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: XMDXEWGDSLLCLI-LKGUXBDMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.37, ALogP -1.94, HBA 13, HBD 4, PSA 183.66, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc2cccnc2c2ncccc12
InChIKey: PDDBTWXLNJNICS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.21, ALogP 2.69, HBA 4, HBD 0, PSA 68.92, QED 0.36
Compound (SMILES): CCCCCCNC(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: MQKGHFJEGWZPKM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.21, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): Nc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KPSCXMWTKCJXGG-KHTYJDQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.9, ALogP -0.21, HBA 12, HBD 5, PSA 186.46, QED 0.24
Compound (SMILES): CN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)O1
InChIKey: HECRGEOVILEIIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 315.39, ALogP 2.84, HBA 4, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: MBPIOWHYJVTSDB-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.29
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: BLAVUEWHVKGIIM-FHYDSMICSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): Nc1nc(-n2cc(C(=O)NC3CCCC3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OMYIZCDTYNHUGF-XWXWGSFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.45, ALogP -1.12, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): O=c1[nH]nc(CN2CCC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)[nH]1
InChIKey: ZUWHBRRBKKTMQO-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 500.44, ALogP 5.06, HBA 4, HBD 2, PSA 74.01, QED 0.46
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UQCJWKCRQHMDOW-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.37, ALogP -1.42, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AHJRSKVOELIMOX-RVXWVPLUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4OC)CC3)[C@@H]1CO2
InChIKey: NJTFNKZJGXSOMJ-CACUEOBGSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 493.6, ALogP 3.55, HBA 8, HBD 0, PSA 64.99, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HGPFIABPLAGCNQ-ORXWAGORSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.39, ALogP -2.09, HBA 12, HBD 4, PSA 177.67, QED 0.38
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: SOZFXTLKGLGATP-UBEDBUPSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.41, ALogP -1.65, HBA 12, HBD 5, PSA 186.46, QED 0.31
Compound (SMILES): COc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: KPVFQOIXIGJFNL-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.44, ALogP -0.32, HBA 11, HBD 5, PSA 160.8, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BUDVFFOVUFVRER-BAYHZAKFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 991.13, ALogP 2.04, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CCC)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBVOPXCIKKBKIX-XEAPTASUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1017.17
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZANFFYJCTUAWAK-HECCNADXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 991.13, ALogP 1.99, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N/C(=C\c1ccccc1)C(N)=O
InChIKey: QOSWNOTZBYMOLA-BWWHJCTISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 975.09, ALogP 2.08, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CC(=O)O.CCOC(=O)CC(O)[C@H](CCCN)NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: JYDYMTGXPVPHMQ-RZUFFQMXSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibition of Rhizopus chinensis pepsin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 486.65, ALogP 0.85, HBA 7, HBD 5, PSA 159.85, QED 0.2
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FYNBULMHFONNTQ-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.61, ALogP 3.39, HBA 5, HBD 5, PSA 168.23, QED 0.17
Compound (SMILES): O=C1CC2(CCN(CCc3ccccn3)CC2)Oc2ccccc21
InChIKey: YFZDJBNVNRXEMA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.41, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1OC2(CCN(CCc3cccc4ccccc34)CC2)Cc2ccccc21
InChIKey: AROUGQIPMYQUEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 371.48, ALogP 4.63, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QFSPXHGURMNPTE-ORXWAGORSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.39, ALogP -2.04, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MPLZTZIWSHXYGD-LSLOANPCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 999.11, ALogP 2.48, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)/C=C/c1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ORTWASXZYRMKIJ-LBOMHPKGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 975.09, ALogP 1.73, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNWXJSZWVGJITL-HECCNADXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 991.13, ALogP 1.85, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIKey: QYYCFCXQJFGQJQ-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.31, ALogP -2.2, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): Cc1ccnc2c1ccc1cccnc12
InChIKey: NAZZKEZTSOOCSZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: MNYDVPDMLAJJPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.45, ALogP 4.24, HBA 5, HBD 2, PSA 77.82, QED 0.74
Compound (SMILES): Nc1nc(N)c2c(Sc3ccccc3)cccc2n1
InChIKey: BUFDQCGCADQQQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 268.35, ALogP 2.95, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
InChIKey: GWLZMBFVBYHGBD-ZVAWYAOSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.51, ALogP 2.75, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(NC2=NCCN2)c1
InChIKey: WIAICRSVMJHHJL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 263.65, ALogP 2.73, HBA 3, HBD 2, PSA 36.42, QED 0.82
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CCC)C(C)(C)CCC2(C)C
InChIKey: LUWIOOCFGZAPTC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.75, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1
InChIKey: SLNVOVYKLZGGET-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.65, ALogP 3.6, HBA 5, HBD 5, PSA 168.23, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FYNBULMHFONNTQ-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.61, ALogP 3.39, HBA 5, HBD 5, PSA 168.23, QED 0.17
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: APAWDSLNWRMJAD-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.59, ALogP 2.68, HBA 5, HBD 5, PSA 168.23, QED 0.24
Compound (SMILES): Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
InChIKey: NPAXPTHCUCUHPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 236.32, ALogP 4.02, HBA 2, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YDCGVASFVACWKF-NRFANRHFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of Rabbit muscle glycogen phosphorylase B.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.91, ALogP 3.28, HBA 3, HBD 3, PSA 85.43, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GNALBMXZWTYWAG-NRFANRHFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 425.92, ALogP 3.15, HBA 3, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): CCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: RFONMZKOXSGBKR-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidases.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.44, ALogP 0.61, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YJRSAZMDFOJHLB-HECCNADXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 991.13, ALogP 1.99, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PNRWOFORTRJIMC-HMTLIYDFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.56, ALogP 3.19, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2C
InChIKey: HNVGNUVAMRLMSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: IWSDOYGCCUCLPE-MVWJERBFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.35, ALogP -0.56, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1
InChIKey: CZLWCJRHDBTCGQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 353.45, ALogP 2.78, HBA 7, HBD 2, PSA 90.29, QED 0.75
Compound (SMILES): O=C(c1nc2c(s1)CNCC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: NHCVBSOYAMJMIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.01, ALogP 2.74, HBA 6, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1
InChIKey: AAYCSPVJCQPYHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 491.04, ALogP 3.08, HBA 6, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XLTZUHSDEFHPPZ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.57, ALogP 1.89, HBA 6, HBD 6, PSA 205.53, QED 0.17
Compound (SMILES): COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: SLUKQUGVTITNSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 236.35, ALogP 4, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YYVPOIBILWMYMW-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.49, ALogP 2.36, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(N)=O)sc2C1
InChIKey: OVHHNKPYYVQCLN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.06, ALogP 1.94, HBA 7, HBD 1, PSA 116.91, QED 0.55
Compound (SMILES): COC1C[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)C(=O)NCCCCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIKey: IGXJLPNIFVQHJD-UCBGAZFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.73, ALogP -0.09, HBA 7, HBD 5, PSA 198.31, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCNC(=O)C1=O
InChIKey: DJSUIUCALYJEJI-UODIDJSMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 611.79, ALogP 1.66, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: GCPJCLJGTVTGRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 269.35, ALogP 3.11, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): COc1ccc(C2=C(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3cccn3-c3cc(Cl)ccc3S2)cc1
InChIKey: QRNPDUGYKLKNTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 550.03, ALogP 6.95, HBA 8, HBD 0, PSA 68.15, QED 0.23