lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XWPWPHKNLRCSOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.58, ALogP 4.14, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: RTGXFECGBWGZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 338.88, ALogP 4.02, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YZFVGINTZAFMNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 305.42, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCCN1CCCCC1
InChIKey: XJWVURLHVIPCJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 310.83, ALogP 3.38, HBA 4, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): CSCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: LWCMKXYMIBQWPV-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 523.48, ALogP 5.67, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): Nc1cccc2c1C(=O)/C(=C\c1cc(Br)c(O)c(Br)c1)C2=O
InChIKey: QZGOZPOODXXEEE-WTKPLQERSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.06, ALogP 3.96, HBA 4, HBD 2, PSA 80.39, QED 0.41
Compound (SMILES): Cc1cccc(C)c1SSCCNC(=O)/C(Cc1cccc(Br)c1)=N/O
InChIKey: ZQSHOIOBGMRDAD-OQKWZONESA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 453.43, ALogP 5, HBA 5, HBD 2, PSA 61.69, QED 0.19
Compound (SMILES): CCOC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: ABOWOTYIWMBXME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.41, ALogP 1.66, HBA 7, HBD 1, PSA 108.58, QED 0.65
Compound (SMILES): COC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: IRUQIUHJXBXLRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 330.39, ALogP 1.27, HBA 7, HBD 1, PSA 108.58, QED 0.67
Compound (SMILES): COCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: VLMQUOAZUHMQNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 302.33, ALogP 0.5, HBA 7, HBD 1, PSA 108.58, QED 0.65
Compound (SMILES): Cc1c(F)c(Oc2cccc(CO)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: JGNCAWPKZCFGOI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.37, ALogP 4.03, HBA 5, HBD 3, PSA 101.45, QED 0.44
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(F)(F)F)c2)c1F
InChIKey: SUJUCOWQSJUBAX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.34, ALogP 5.56, HBA 4, HBD 2, PSA 81.22, QED 0.32
Compound (SMILES): CCCN(C(=O)Cc1ccccc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: LQKUTPDIDRQGMQ-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.79, ALogP 5.43, HBA 4, HBD 0, PSA 60.93, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: IVGQWQSHAJWMKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.7, ALogP 3.38, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-PELKAZGASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Tested for in vitro inhibition activity against rat Aldose reductase (AR)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): O=C(O)c1nc2c(O)nc3ccc([N+](=O)[O-])cc3n2n1
InChIKey: QAZCHQANHOZOBJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 275.18, ALogP 0.59, HBA 8, HBD 2, PSA 143.75, QED 0.51
Compound (SMILES): CCCN(C(=O)COc1ccccc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: XERFUSFVPGQKBI-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.79, ALogP 5.26, HBA 5, HBD 0, PSA 70.16, QED 0.26
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CCCCC1
InChIKey: PSEIPXZUDCSBHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.81, ALogP 2.15, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): COCCOC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: GJJXPTASOCDHDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 374.44, ALogP 1.29, HBA 8, HBD 1, PSA 117.81, QED 0.44
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)cc(O)c2O)c1F
InChIKey: JDTMICVYIGEKMI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.42, ALogP 3.65, HBA 7, HBD 4, PSA 141.99, QED 0.25
Compound (SMILES): CCCN(C(=O)c1ccccc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: QQAHRLRNHDSDDK-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.77, ALogP 5.5, HBA 4, HBD 0, PSA 60.93, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-UFBFGSQYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Sus scrofa
UniProt: P50578
Assay: Inhibitory concentration against porcine ALR1 Aldehyde reductase using DL-glyceraldehyde
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CCCN(C(=O)N[C@@H](C)c1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: ULYSBKOLJAVXSU-NPHAVVRNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 590.83, ALogP 6.13, HBA 4, HBD 1, PSA 72.96, QED 0.26
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1Sc1ccccc1
InChIKey: GVWFPVOPAZNSSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.32, ALogP 3.47, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCCN(C(=O)CCc1ccccc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: YGMVKHHAYZQLBJ-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.82, ALogP 5.82, HBA 4, HBD 0, PSA 60.93, QED 0.24
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Br)ccc3n2n1
InChIKey: MKVDNFIQJJIMQX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 309.08, ALogP 1.44, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): CS(=O)(=O)CCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCC1
InChIKey: XINCANZSFCTALF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 569.51, ALogP 4.74, HBA 5, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): COc1cc(C(=N)N)cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1OC
InChIKey: YCGYRXIXTWNRIN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.48, ALogP 4.26, HBA 7, HBD 2, PSA 119.99, QED 0.36
Compound (SMILES): C[C@@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: VBCKEAQWAHLODG-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.45, ALogP 5.44, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)Nc1c(OC(=O)C(C)(C)C)ccc2nc(S(N)(=O)=O)sc12
InChIKey: NBSJXXKTURQJRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.52, ALogP 2.88, HBA 7, HBD 2, PSA 128.45, QED 0.59
Compound (SMILES): CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: ONLKWCLNLGKXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.31, ALogP 0.87, HBA 6, HBD 1, PSA 99.35, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1N
InChIKey: LLBUOYDSNCGQRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.4, ALogP 1.48, HBA 7, HBD 2, PSA 125.37, QED 0.49
Compound (SMILES): c1nc(C2CCNC2)c[nH]1
InChIKey: YQRQZXURFZZPAX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 137.19, ALogP 0.49, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(O)C(=O)N(C)C)c2)c1F
InChIKey: JEHQZGZYUDYFOG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.45, ALogP 3.66, HBA 6, HBD 3, PSA 121.76, QED 0.37
Compound (SMILES): C[C@H]1CNC[C@H]1c1c[nH]cn1
InChIKey: KTEPQLOOQDLKHF-NKWVEPMBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 151.21, ALogP 0.73, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2C=C=CCO
InChIKey: TYQIYCWCVLIXPH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 203.21, ALogP 0.03, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1ccc(C(=O)c2cccnc2N)cc1
InChIKey: MXEXOZIIVFOUAC-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 213.24, ALogP 1.48, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: RBKHNGHPZZZJCI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 197.24, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCCc1ccccc1
InChIKey: LLAHJYBITWOMNU-FJPMACBPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(C)c1=O
InChIKey: WPEAIIMIBCQNFN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.5, ALogP 4.01, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2C1(O)C(F)(F)F
InChIKey: GDDKVRXIZHLJJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 recombinant reverse transcriptase expressed in Escherichia coli using poly(rA)oligo(dT) template primer after 30 min
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 217.15, ALogP 1.39, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(C(=O)NC)cc4)C(=O)O3)[C@H]21
InChIKey: NDNRBTNVIOPEOS-JNTNOFRTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.78, ALogP 5.83, HBA 7, HBD 1, PSA 111.24, QED 0.25
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(C(=O)NC)cc4)C(=O)O3)[C@H]21
InChIKey: NTQOVYVRCPMWAF-JNTNOFRTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 607.79, ALogP 5.4, HBA 6, HBD 2, PSA 114.04, QED 0.33
Compound (SMILES): CC(=O)OCC12CCCC=C1CCC1C2CCC2(C)C(OC(C)=O)CCC12
InChIKey: MEHJFIPYSWVCTE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 374.52, ALogP 4.81, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): CC(C)COC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: WGGYYGGRWBIVOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 330.39, ALogP 2.12, HBA 7, HBD 1, PSA 108.58, QED 0.68
Compound (SMILES): CCOC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: PJKIVAVYCGRQLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 302.33, ALogP 1.48, HBA 7, HBD 1, PSA 108.58, QED 0.68
Compound (SMILES): NS(=O)(=O)c1nc2cc(O)ccc2s1
InChIKey: ZOAXTOPVRCPOQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 230.27, ALogP 0.65, HBA 5, HBD 2, PSA 93.28, QED 0.75
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2NS(=O)(=O)C(F)(F)F)c1F
InChIKey: WSWZJFIVMIHVCE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 573.5, ALogP 4.5, HBA 7, HBD 3, PSA 147.7, QED 0.2
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4cccc(OC)c4)C(=O)O3)[C@H]21
InChIKey: FYSXJZQLBHIUOG-GGERONALSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 580.77, ALogP 6.05, HBA 6, HBD 1, PSA 94.17, QED 0.32
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc5c(c4)OC(F)(F)O5)C(=O)O3)[C@H]21
InChIKey: DUXUIGIAUBSPNM-UMUZRIKKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 631.71, ALogP 6.79, HBA 8, HBD 0, PSA 100.6, QED 0.21
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: KWILXWLMEXXFLT-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.21, ALogP 6.26, HBA 5, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): COc1cc(C=C2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc(Br)c1O
InChIKey: GEDRAKFVYOVJDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.06, ALogP 4.93, HBA 4, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: CHKNUXNSFDCELX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 300.36, ALogP 1.65, HBA 6, HBD 1, PSA 99.35, QED 0.68
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: ZXGGAWLLOZVQTA-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.76, ALogP 5.6, HBA 5, HBD 0, PSA 70.16, QED 0.29
Compound (SMILES): C[C@H]1NCCC[C@@H]1c1c[nH]cn1
InChIKey: VECWJXNXCMCBRR-SFYZADRCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 165.24, ALogP 1.27, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): C[C@@H]1NCC[C@@H]1c1c[nH]cn1
InChIKey: FLOJCNYYPGNYBP-BQBZGAKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3Br)c2cc1OC
InChIKey: BUNVPCNGNRRKAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.31, ALogP 4.66, HBA 8, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): CC(=O)c1ccc(OCCC(=O)O)cc1
InChIKey: JQVGZRZJTCMBDQ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 208.21, ALogP 1.74, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): Cc1c(F)c(Oc2cccc(O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: GGQDWVMIRHYMNR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.34, ALogP 4.24, HBA 5, HBD 3, PSA 101.45, QED 0.46
Compound (SMILES): c1ccc(CNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: UDWWEWUMDPELDN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 303.4, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: QBFFFVNAKILYRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 456.41, ALogP 4.19, HBA 7, HBD 3, PSA 138.18, QED 0.37
Compound (SMILES): COc1cc(C=C2C(=O)c3cc(Cl)c(Cl)cc3C2=O)ccc1O
InChIKey: OFZUGTYHKFAWOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.17, ALogP 4.17, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(=Cc1cc(Br)c(O)c(Br)c1)C2=O
InChIKey: HUEKPKWXIHRBBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.1, ALogP 4.4, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccc(Cl)c(Cl)c3)nc(N)c12
InChIKey: DVSGSWIPTYTWPR-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.34, ALogP 6.21, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cccc(Cl)c3)nc(N)c12
InChIKey: AUONECWBDHODLJ-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): O=c1c(C(c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: UBUDOCGOSSGTEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 624.65, ALogP 7.65, HBA 8, HBD 2, PSA 119.34, QED 0.17
Compound (SMILES): O=c1c(Cc2cccc(Cc3c(O)oc4ccccc4c3=O)c2)c(O)oc2ccccc12
InChIKey: VQPZELLOLFSBTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): CCN(CC)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: QLNHHOTXGCZZGM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.47, ALogP 5.38, HBA 5, HBD 2, PSA 84.46, QED 0.37
Compound (SMILES): CCNc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: NXMALBNTNMNMPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 398.41, ALogP 4.97, HBA 5, HBD 3, PSA 93.25, QED 0.39
Compound (SMILES): CC(c1ccccc1)n1c2ccccc2c2c(N)ncnc21
InChIKey: MROOOCJVUYFRAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.35, ALogP 3.78, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)Cc3ccccc3)cc2s1
InChIKey: MEBIIUBUTCZSJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.41, ALogP 2.09, HBA 6, HBD 1, PSA 99.35, QED 0.57
Compound (SMILES): O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XBKXBRCTEOYKDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 457.39, ALogP 4.4, HBA 8, HBD 2, PSA 144.02, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc3c(c2)ncn3-c2ccccc2)ccn1CCCN1CCCCC1
InChIKey: ODZABORZZQNLPW-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.54, ALogP 4.73, HBA 5, HBD 0, PSA 43.06, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(OC)c1)C2=O
InChIKey: AWKWDJPSVRHOAT-WLRTZDKTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 389.2, ALogP 3.63, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(N)c12
InChIKey: BPQQIMGQALKHSC-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): O=C(O)CCc1c[nH]cn1
InChIKey: ZCKYOWGFRHAZIQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 140.14, ALogP 0.43, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): CCCCCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: VCBZXNUEICJWCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.47, ALogP 3.21, HBA 6, HBD 1, PSA 99.35, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CC3CCCC3)cc2s1
InChIKey: WCKYZNICTPBPFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.43, ALogP 2.43, HBA 6, HBD 1, PSA 99.35, QED 0.68
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)/C=C/c3ccccc3)cc2s1
InChIKey: YOHTWEQBOHRRPZ-RMKNXTFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.42, ALogP 2.56, HBA 6, HBD 1, PSA 99.35, QED 0.44
Compound (SMILES): O=c1c(C(c2cccs2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: LRZNSPHQSNTJBS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.43, ALogP 4.55, HBA 7, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): O=c1nc(-c2ccc3c(c2)ncn3-c2ccccc2)ccn1CCCN1CCCCC1
InChIKey: ZJHSVHPBEQPRNP-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.53, ALogP 4.13, HBA 6, HBD 0, PSA 55.95, QED 0.48
Compound (SMILES): O=c1ccc(-c2ccc3c(c2)ncn3-c2ccccc2)cn1CCN1CCCCC1
InChIKey: STVCOQYKEITJLP-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.51, ALogP 4.34, HBA 5, HBD 0, PSA 43.06, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc3c(c2)ncn3-c2ccccc2)ccn1CCN1CCCCC1
InChIKey: NPCYXGHGFVADQP-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.51, ALogP 4.34, HBA 5, HBD 0, PSA 43.06, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)C2=O
InChIKey: YTEMZGPXJPZZOI-LFYBBSHMSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 281.27, ALogP 2.14, HBA 5, HBD 3, PSA 100.62, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)C(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: LJNQRTBSBCTLCV-XGICHPGQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.25, ALogP 2.47, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): N=C(N)CCCCNC(=O)/C(Cc1cc(Br)c(OCCCN)c(Br)c1)=N/O
InChIKey: OLZLVPJFSUGYSZ-ZVHZXABRSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 507.23, ALogP 2.53, HBA 6, HBD 5, PSA 146.81, QED 0.1
Compound (SMILES): c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)ccc32)cc1
InChIKey: PNGUVNHPACPGIY-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.52, ALogP 5.56, HBA 4, HBD 0, PSA 30.29, QED 0.43
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N3CCOCC3)c2)c1F
InChIKey: MZTGNURABCYXKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.45, ALogP 4.37, HBA 6, HBD 2, PSA 93.69, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: VBCKEAQWAHLODG-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 364.45, ALogP 5.44, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): OC(O)CC1NCC(O)C1O
InChIKey: QRXYEWPGDSAILC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibitory activity towards Beta-galactosidase from Jack bean
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 163.17, ALogP -2.62, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2ccccc2)CC1
InChIKey: OTKMWMJOFBUWDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.54, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=C1/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)c2cc(Br)ccc21
InChIKey: SORIZGVZDRZXHJ-QDEBKDIKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.94, ALogP 5.14, HBA 3, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): O=C1C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)c2ccccc21
InChIKey: HOWWKPJJVJIFPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.05, ALogP 4.38, HBA 3, HBD 1, PSA 54.37, QED 0.56
Compound (SMILES): c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)nc4)ccc32)cc1
InChIKey: VXZJDAXLBCMRRZ-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.51, ALogP 4.95, HBA 5, HBD 0, PSA 43.18, QED 0.46
Compound (SMILES): COc1ccc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F
InChIKey: YFRQQLMNZPPWOI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(NC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AXFIMABPUCRVMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.38, ALogP 4.03, HBA 5, HBD 4, PSA 136.34, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: ZHAKMTSGSIBYCD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.4, ALogP 4.5, HBA 5, HBD 3, PSA 110.32, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: FCOKYNRRXWKDSQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.4, ALogP 3.56, HBA 5, HBD 3, PSA 124.31, QED 0.4
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: CYGDYBYYBCFUFR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.45, ALogP 4.17, HBA 5, HBD 2, PSA 101.53, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)Nc3ccccc3)c2)c1F
InChIKey: JRPZODRBVTVHJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.47, ALogP 5.79, HBA 5, HBD 3, PSA 110.32, QED 0.23
Compound (SMILES): OC1CNC(CNCc2ccccc2)C1O
InChIKey: SXQQUIDMNYCBEU-UHFFFAOYSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory activity towards Alpha-mannosidase from Jack bean
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 222.29, ALogP -0.53, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2Cl)C(=O)c2nccs2)C1
InChIKey: CTVGDUDNNKYLJB-SCXVOSTRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCCC2)C1
InChIKey: ZRCOHDOAWXKMSA-CJZYSFCQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 643.83, ALogP 2.39, HBA 5, HBD 3, PSA 143.14, QED 0.24
Compound (SMILES): CC(C)c1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: WTMKRIUTCMULGY-WTZZRBGHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 685.9, ALogP 3.84, HBA 7, HBD 3, PSA 152.79, QED 0.13
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ZRCNTFMWQUJZCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatal membranes incubated for 40 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.56, ALogP 4.09, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Cn1cccc1C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: MQTOMHYOLPSGGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 337.38, ALogP 1.5, HBA 7, HBD 1, PSA 104.28, QED 0.58
Compound (SMILES): CCOCCOCCOC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: ABNOPEUYFWYECM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 432.52, ALogP 1.7, HBA 9, HBD 1, PSA 127.04, QED 0.32
Compound (SMILES): Cc1ccc(C(=N)N)cc1Oc1nc(Oc2cccc(N(C)C)c2)c(F)c(C)c1F
InChIKey: KICIDPJTNUUTPJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.44, ALogP 4.91, HBA 5, HBD 2, PSA 84.46, QED 0.44
Compound (SMILES): COc1ccc(C(=N)N)c(OC)c1Oc1nc(Oc2cccc(N(C)C)c2)c(F)c(C)c1F
InChIKey: HXDTYGPEHQOSSA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.47, ALogP 4.62, HBA 7, HBD 2, PSA 102.92, QED 0.38
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: PLQZURZWZWZNAM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): O=c1c(Cc2ccccc2Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: WFXYWCUBQCXIPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): O=C1C(=Cc2ccc(O)c(O)c2)C(=O)c2ccccc21
InChIKey: HNKTYJVAICSKHB-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 537000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 266.25, ALogP 2.56, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): Cc1c(F)c(Oc2cccc(CN)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: GJHKKJHVSXUANP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.39, ALogP 4, HBA 5, HBD 3, PSA 107.24, QED 0.44
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2ncnc(N[C@H](C)c3ccccc3)c12
InChIKey: PQWKBENBHSNINP-IEBWSBKVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.5, ALogP 5.83, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)C2(CCCC2)C2=C1N=C(c1ccccc1)NC2N
InChIKey: LEOYWLCAMRAKMT-QRIPLOBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.5, ALogP 3.7, HBA 4, HBD 2, PSA 70.72, QED 0.85
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIKey: RDLVGARUIUOEQM-JQIIOYNJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: ADXZIFWDMLTXKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.58, ALogP 4.77, HBA 6, HBD 1, PSA 99.35, QED 0.31
Compound (SMILES): C/C=C/C(=O)Oc1ccc2sc(S(N)(=O)=O)nc2c1
InChIKey: RUESCEKFMVMHOA-NSCUHMNNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 298.35, ALogP 1.43, HBA 6, HBD 1, PSA 99.35, QED 0.52
Compound (SMILES): Cc1c(F)c(Oc2cccc(F)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: WCTBUHGDESSWES-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 373.33, ALogP 4.68, HBA 4, HBD 2, PSA 81.22, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: DLXSYTAQBCLTQI-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 597.75, ALogP 6.19, HBA 8, HBD 1, PSA 111.6, QED 0.24
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2NS(C)(=O)=O)c1F
InChIKey: ZUWOHLACCFNSLD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 491.52, ALogP 3.97, HBA 7, HBD 3, PSA 130.63, QED 0.32
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2N)c1F
InChIKey: NKBHNRUEAAWSDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 413.43, ALogP 4.19, HBA 6, HBD 3, PSA 110.48, QED 0.32
Compound (SMILES): COc1cc(/C=C2\C(=O)c3ccc(N)cc3C2=O)cc(OC)c1O
InChIKey: XKHLGRCZHXGPIF-WLRTZDKTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.32, ALogP 2.45, HBA 6, HBD 2, PSA 98.85, QED 0.51