lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@@H]3CO2
InChIKey: AUCHXXIFGAHPKU-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): O=S(=O)(NC1CCNC1)c1ccc2[nH]c(-c3cc4ccccc4nc3O)cc2c1
InChIKey: FUZZKPYNTCKKSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.48, ALogP 2.73, HBA 5, HBD 4, PSA 107.11, QED 0.42
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1C
InChIKey: YBJSOEWZLLTJRL-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 572.51, ALogP 3.87, HBA 4, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): Fc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: ZWUNBPHDMGCKGM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 347.48, ALogP 5.8, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)c1ccc(F)cc1F
InChIKey: QXURMOSHBGAREI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 575.77, ALogP 9.4, HBA 3, HBD 1, PSA 48.99, QED 0.11
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(F)cc1F
InChIKey: GGYIIGKVCJIUOR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 589.8, ALogP 9.33, HBA 3, HBD 1, PSA 48.99, QED 0.1
Compound (SMILES): Cc1cc2c(cc1C)N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(N)=N2
InChIKey: DHBAGEFUGIDMEJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 394.48, ALogP 4.86, HBA 6, HBD 1, PSA 81.45, QED 0.53
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)O
InChIKey: CJXMKJCVLPYHOA-ATBKSVPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.65, ALogP 5.08, HBA 4, HBD 1, PSA 94.99, QED 0.58
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: LULFDNNADUTNOM-HIYXNICHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 585.7, ALogP 4.2, HBA 5, HBD 2, PSA 124.09, QED 0.5
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: KSORIHZMEYOFIF-JXMOBMKASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 599.73, ALogP 4.59, HBA 5, HBD 2, PSA 124.09, QED 0.48
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(OCCN(C)C)cc2)cc1
InChIKey: XPIURYWLVNZQNI-YTMVLYRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.71, ALogP 2.89, HBA 9, HBD 5, PSA 149.46, QED 0.18
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(OCCN(C)C)c2)cc1
InChIKey: FDIMPSPXYRRAAO-YTMVLYRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 586.71, ALogP 2.89, HBA 9, HBD 5, PSA 149.46, QED 0.18
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: QXJJXBJTLXLKJR-FIPFOOKPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 589.67, ALogP 2.98, HBA 10, HBD 5, PSA 164.68, QED 0.19
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(CN)c2)cc1
InChIKey: IWNSJKLSAWLPNI-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 528.63, ALogP 2.41, HBA 8, HBD 6, PSA 163.01, QED 0.21
Compound (SMILES): Cc1cc(N2C(=O)N(c3cc(C)cc4ccccc34)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c2ccccc2c1
InChIKey: CDVHNPBETZYBNF-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 606.77, ALogP 8, HBA 3, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(I)cc12
InChIKey: HCLAUXCJQUNKKP-BUHFOSPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.15, ALogP 2.81, HBA 3, HBD 3, PSA 86.76, QED 0.42
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: QTAKCQDISKEWPT-BUHFOSPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.15, ALogP 2.96, HBA 3, HBD 3, PSA 86.76, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1
InChIKey: ORVQTLAPNXJUEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 262.31, ALogP 0.55, HBA 6, HBD 2, PSA 95.22, QED 0.83
Compound (SMILES): NC1=NCC(Cc2cccc(CO)c2)C(N)=N1
InChIKey: JGFFSKUMUVJYBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 232.29, ALogP 0.02, HBA 5, HBD 3, PSA 96.99, QED 0.69
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: QAWBIEIZDDIEMW-FPYGCLRLSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoic acid receptor beta in COS-7 cells co-expressing DR5-tk-CAT reporter; value range (0.1-0.3)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.48, ALogP 5.62, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): Cc1ccc(Nc2[nH]nc(C)c2C#N)cc1
InChIKey: NPQDDEKBVWUUPA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 212.26, ALogP 2.64, HBA 3, HBD 2, PSA 64.5, QED 0.8
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)[C@@H](O)c2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LSVTUWOGOWCXDN-RIHNOLBDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.49, ALogP 1.6, HBA 5, HBD 3, PSA 119.05, QED 0.57
Compound (SMILES): Cc1n[nH]c(Nc2ccc(OC(F)(F)F)cc2)c1C#N
InChIKey: GKFQMWFYRVRXME-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.23, ALogP 3.23, HBA 4, HBD 2, PSA 73.73, QED 0.91
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccsc2)C(=O)N1C
InChIKey: QMCJONSPJGHRLZ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.54, ALogP 1.89, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccoc2)C(=O)N1C
InChIKey: BJRRCQULSLNAAG-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CCCSc1ccccn1
InChIKey: SQVHGRVONUSHGR-SGJXLTBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 692.93, ALogP 5.36, HBA 8, HBD 5, PSA 158.33, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CSc1ccccn1
InChIKey: BVZQIUZSCHYLLR-WKWNBGBUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 664.87, ALogP 4.58, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)Nc1ccccc1
InChIKey: CGBAPJGYOGMQRS-SGJXLTBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 674.84, ALogP 4.42, HBA 7, HBD 6, PSA 174.54, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)COc1ccccn1
InChIKey: XAWWSXOSEQDVHQ-WKWNBGBUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 648.81, ALogP 3.86, HBA 8, HBD 5, PSA 167.56, QED 0.17
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cs1
InChIKey: YUAOWJBCURIMGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate by ECMA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.51, ALogP 3.84, HBA 7, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccco2)C(=O)N1C
InChIKey: WGDMUHZKFLSQSQ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: IMLVDZRNXHKROA-MHMFGPJMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity using [125I]ABA against human Adenosine A1 receptor
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 509.31, ALogP 0.37, HBA 9, HBD 4, PSA 140.21, QED 0.36
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)CCC
InChIKey: CXIAKTYMZTZLGT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.77, ALogP 8.61, HBA 3, HBD 1, PSA 48.99, QED 0.15
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(N)=O
InChIKey: BEJVKSBVSJTWHG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.71, ALogP 7.36, HBA 3, HBD 2, PSA 75.01, QED 0.18
Compound (SMILES): CC(C)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: ISOORHISZYRNCF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 357.46, ALogP 5.34, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: STJCFOPXJIECBK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Cc1nc2cnccc2n1-c1ccccc1
InChIKey: IJWOFYWYGCWMDN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 209.25, ALogP 2.73, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): O=C1CCC(c2c(-c3ccc(F)cc3F)nc3ccccn23)=NN1c1c(Cl)cccc1Cl
InChIKey: GPXMVHRMRPADJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.29, ALogP 6.12, HBA 4, HBD 0, PSA 49.97, QED 0.36
Compound (SMILES): Cc1ccccc1N1N=C(c2c(-c3ccc(F)cc3Cl)nc3ccccn23)CCC1=O
InChIKey: FMCXTTHVULYFDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.89, ALogP 5.63, HBA 4, HBD 0, PSA 49.97, QED 0.42
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3cccc(Cl)c3Cl)nc3ccccn23)ccc1=O
InChIKey: BOWHHQDNSQZWEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.32, ALogP 5.83, HBA 5, HBD 0, PSA 52.19, QED 0.35
Compound (SMILES): CC(=O)N1C(C(=O)NCC(=O)O)CC(=O)c2cc(F)ccc2N(Cc2ccccc2)C(=O)C1CC12CC3CC(CC(C3)C1)C2
InChIKey: HZJOPFWZXNKHDR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 603.69, ALogP 4.34, HBA 5, HBD 2, PSA 124.09, QED 0.49
Compound (SMILES): CC(=O)N1C(C(=O)NCC(=O)O)CC(=O)c2cc(C)ccc2N(Cc2ccccc2)C(=O)C1CC12CC3CC(CC(C3)C1)C2
InChIKey: POAJIHLBORRVDP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 599.73, ALogP 4.51, HBA 5, HBD 2, PSA 124.09, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(C(=O)NCC(=O)O)N(C(C)=O)C(CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1
InChIKey: MHEQBVDWTZHIBI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 615.73, ALogP 4.21, HBA 6, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: SVBQOMCLSHWFIT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 254.34, ALogP 3.63, HBA 3, HBD 2, PSA 64.5, QED 0.86
Compound (SMILES): C1=C(c2ccccc2)CC(CN2CCN(c3ccccn3)CC2)CC1
InChIKey: AWOGKNNAUOHEDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.48, ALogP 4.09, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)[nH]n1
InChIKey: WXILLJGDWAKFKY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 241.22, ALogP 3.48, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): CCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BRKLJPVCTPAPFG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: DWUKVVALJWDAKP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 302.38, ALogP 2.42, HBA 6, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): c1ccc(C(CN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIKey: GPGUFBWMKUTPFT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 3.54, HBA 3, HBD 2, PSA 36.42, QED 0.91
Compound (SMILES): c1ccc(C(CCNC2=NCCCCN2)c2ccccc2)cc1
InChIKey: HWUXQQATRYKVFP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 3.54, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): c1ccc(C(CNC2=NCCCCN2)c2ccccc2)cc1
InChIKey: UJIZDGHGYZBRMV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 3.15, HBA 3, HBD 2, PSA 36.42, QED 0.91
Compound (SMILES): CN1CCCN=C1NCCC(c1ccccc1)c1ccccc1
InChIKey: KOCZSJHJTCYNGL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 3.49, HBA 3, HBD 1, PSA 27.63, QED 0.92
Compound (SMILES): COCCN(CCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1)Cc1ccccc1
InChIKey: SYXUIDNWCZVPRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.63, ALogP 5.65, HBA 7, HBD 0, PSA 51.89, QED 0.24
Compound (SMILES): CCCOc1cc(Cc2c(N)nc(N)nc2CC)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: AASOHLRCOMFYBT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 482.58, ALogP 4.19, HBA 9, HBD 2, PSA 123.97, QED 0.39
Compound (SMILES): COc1cc(CC(=O)N[C@@H](C)C(=O)NC2C(=O)N(C)N(C(C)C)C(=O)c3ccccc32)cc(OC)c1
InChIKey: JOJRYUUYDRKUSO-GZWBLTSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.56, ALogP 1.85, HBA 6, HBD 2, PSA 117.28, QED 0.58
Compound (SMILES): c1ccc(CCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YPYBLULGXVPCAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.5, ALogP 5.64, HBA 1, HBD 1, PSA 19.03, QED 0.57
Compound (SMILES): c1ccc(CCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YUKBVZQFSKIXRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 316.45, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3Cl)nc3ccccn23)ccc1=O
InChIKey: OUVNUGZFBADGIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.87, ALogP 5.32, HBA 5, HBD 0, PSA 52.19, QED 0.39
Compound (SMILES): NC1=NCC(Cc2cc(Br)c(N)c(Br)c2)C(N)=N1
InChIKey: HXFKRMZVXALBOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 375.07, ALogP 1.64, HBA 5, HBD 3, PSA 102.78, QED 0.69
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2Cl)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: UMDYMDQIHPUUHX-FKVSENEQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 620.15, ALogP 4.85, HBA 5, HBD 2, PSA 124.09, QED 0.46
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=O
InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): Clc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: ITANASSNEOXAJO-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 4634 nM (pChEMBL 5.329999923706055)
Descriptors: MW 363.93, ALogP 6.31, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(I)cc1)C(=O)O
InChIKey: GPCWOYHBFZZYKD-XNTDXEJSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.28, ALogP 4.28, HBA 3, HBD 3, PSA 100.62, QED 0.31
Compound (SMILES): Cc1cc2c(cc1C)-n1cnnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: KSTQFXPEVYJNDR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 419.49, ALogP 4.6, HBA 7, HBD 0, PSA 73.78, QED 0.42
Compound (SMILES): Cc1cc2c(cc1C)-n1c(C)nnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: YMTDURRLQQIESF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.52, ALogP 4.91, HBA 7, HBD 0, PSA 73.78, QED 0.4
Compound (SMILES): Cc1cc2c(cc1C)-n1nnnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: RVZSGDUCSBXFBV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.48, ALogP 4, HBA 8, HBD 0, PSA 86.67, QED 0.43
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1-c1ccccc1
InChIKey: QEEIPIODSXKDCN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.31, ALogP 5.15, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)OCc2ccccn2)c1
InChIKey: CVQXOSJUWRFKFF-PUBVIUOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 657.77, ALogP 5.55, HBA 7, HBD 5, PSA 155.67, QED 0.1
Compound (SMILES): CN1CCCN=C1NCC(c1ccccc1)c1ccccc1
InChIKey: YRIOSKSFIJUCOR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 3.1, HBA 3, HBD 1, PSA 27.63, QED 0.94
Compound (SMILES): CCNc1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: DIHACOIRVCBWID-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.27, ALogP 3.48, HBA 4, HBD 3, PSA 76.53, QED 0.81
Compound (SMILES): CCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: XVRRLCDIHFGWQI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 344.46, ALogP 3.59, HBA 6, HBD 2, PSA 96.28, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: DRVXIPMHENHGQH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 274.32, ALogP 1.64, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): N#Cc1c(-c2ccco2)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: PUMMCPNSMXECDU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.26, ALogP 4.3, HBA 4, HBD 2, PSA 77.64, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccncc2)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: KGXAGZGUYFOSIY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.29, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): N#Cc1c(-c2cccnc2)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: PCMPOOMRFBHMHS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.29, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)OCc1ccccn1
InChIKey: AAGQNDDFCSYHQM-DDOVKQMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 652.75, ALogP 5.05, HBA 8, HBD 4, PSA 148.11, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)OCc1ccccn1
InChIKey: YSTMEPTXAKTZGG-PUBVIUOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 673.77, ALogP 5.86, HBA 8, HBD 4, PSA 151.77, QED 0.11
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: MBDBQURRJPBIBY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.53, ALogP 4.62, HBA 7, HBD 0, PSA 81.2, QED 0.39
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccc4)nn(C)c3NC(=O)C2)cc1
InChIKey: XTADTKNIFZSDMZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.5, ALogP 4.59, HBA 7, HBD 1, PSA 89.99, QED 0.44
Compound (SMILES): O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccc(F)cc21
InChIKey: LQAQNZBRQVCETM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 299.26, ALogP 2.69, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21
InChIKey: GXSCFBFBNQZZJL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.15, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccc(Cl)cc21
InChIKey: RFCQIYCQPYAQKC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.71, ALogP 3.21, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: CCPOUFJZMAONLI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): NC1=NCC(Cc2ccc([N+](=O)[O-])cc2)C(N)=N1
InChIKey: OGHQRQWHTPXPFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 247.26, ALogP 0.44, HBA 6, HBD 2, PSA 119.9, QED 0.59
Compound (SMILES): CCCCCCCOc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: XTCMQKRJGTYGIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 316.45, ALogP 2.88, HBA 5, HBD 2, PSA 85.99, QED 0.69
Compound (SMILES): COCCCCCCCOc1cc(CC2CN=C(N)N=C2N)ccc1OC
InChIKey: NNHKDVFXOLTUMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.5, ALogP 2.52, HBA 7, HBD 2, PSA 104.45, QED 0.55
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OTGMDPZBQYYTPF-OCSVHVNCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 determined by displacing [3H]DAMGO from rat brain membrane binding sites
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 619.77, ALogP 2.63, HBA 6, HBD 5, PSA 150.78, QED 0.16
Compound (SMILES): c1ccc(CCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: ZWVYJKKPUUUTFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 302.42, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): c1ccc(CN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: PQZAXDIYQMDNRT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.39, ALogP 4.43, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Clc1ccc(CCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1Cl
InChIKey: KQHWFSJEUGZFOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.31, ALogP 5.78, HBA 1, HBD 1, PSA 19.03, QED 0.62
Compound (SMILES): c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1
InChIKey: CIMSZEBDSUDLPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.55, ALogP 5.99, HBA 2, HBD 0, PSA 8.17, QED 0.4
Compound (SMILES): Cc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: FORCDIAATKJODX-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.51, ALogP 5.97, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C1=C(c2ccccc2)CC(CN2CCN(c3ncccn3)CC2)CC1
InChIKey: LZUOLMQBKILJRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 334.47, ALogP 3.48, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc2c(cc1C)-n1c(O)nnc1CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: PLSBUHDTOVSZDA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 435.49, ALogP 4.31, HBA 8, HBD 1, PSA 94.01, QED 0.45
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3-n3ccnc3C2)cc1
InChIKey: QDXNWIMBMVVCAE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 459.34, ALogP 5.9, HBA 6, HBD 0, PSA 60.89, QED 0.33
Compound (SMILES): N#Cc1c(Nc2ccc(C(F)(F)F)cc2)n[nH]c1N
InChIKey: OUFCPJKDIVSGLS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.21, ALogP 2.63, HBA 4, HBD 3, PSA 90.52, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccccc2)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: GGWOJZVHXPOCEA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.3, ALogP 4.71, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): N#Cc1c(-c2cccs2)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: QDAOHOSUWHFTCF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.33, ALogP 4.77, HBA 4, HBD 2, PSA 64.5, QED 0.72
Compound (SMILES): C1=C(c2ccccc2)CC(CN2CCN(c3ccccc3)CC2)CC1
InChIKey: DIIHIBQLKHJDKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.49, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): C1=C(c2ccccc2)CCN(CCC2CCC=C(c3ccccc3)C2)C1
InChIKey: YTKUTEYPYBMYSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.51, ALogP 6.05, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): C1=C(c2ccccc2)CCCC1CN1CC=C(c2ccccc2)CC1
InChIKey: JWVXDQBQUCCGDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: STDHINPODVHROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 223.28, ALogP 2.8, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Cc1cncc(C#Cc2csc(C)n2)c1
InChIKey: FNYSJYOTGKRVBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro functional potency using an automated assay employing LtK-cells stably expressing human recombinant mGlu5 receptor by measuring changes in cytosolic [Ca2+] concentration
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 214.29, ALogP 2.55, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1
InChIKey: SKZQZGSPYYHTQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate by ECMA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.48, ALogP 3.77, HBA 6, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): C(=C/c1ccccc1)\CN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: IAERDBQBVRZFGA-RMKNXTFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 314.43, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1ccccc1N1N=C(c2c(-c3ccc(F)cc3F)nc3ccccn23)CCC1=O
InChIKey: GDPTYJPHMSZXDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.43, ALogP 5.12, HBA 4, HBD 0, PSA 49.97, QED 0.47
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=CC(=O)NCCN2)cc1
InChIKey: ZXFNOOGPCPAYDQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.37, ALogP 1.79, HBA 5, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2CC(=O)N(C)c3cc(Cl)c(Cl)cc3C2)cc1
InChIKey: QJGPDQXLXVZMSB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.36, ALogP 5.73, HBA 4, HBD 0, PSA 51.02, QED 0.39
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: VSZCPPJUXDZYLB-QPPBQGQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.56, ALogP 3.38, HBA 6, HBD 4, PSA 107.89, QED 0.35
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1[nH]cnc2ncnc1-2
InChIKey: PWRQUKLRIZMCIA-SNVBAGLBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 253.31, ALogP 2.35, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C[C@H](O)CO
InChIKey: JXLMYGYJHCFSIH-OCCSQVGLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.22, HBA 7, HBD 3, PSA 96.09, QED 0.6
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)c1
InChIKey: DBLVBZCVQQNBML-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.82