lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: BBMXKKUPRMCNMD-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): C[C@@H](C(=O)N(C)C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: IKUIMFDSERPHCP-SJCJKPOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.92, ALogP 1.85, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): CCN(C)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: XKHSALHGHSVJEN-UGSOOPFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 437.95, ALogP 2.24, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: GVMGPQHXRIFVME-MAEOIBBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.4, ALogP 4.04, HBA 3, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): COC(=O)c1cccc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc(F)cc3)CC2)c1
InChIKey: SAWRONONHYMMHU-UWUNEBHHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.42, ALogP 4.12, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): O=c1ccc(Sc2ccccc2F)nn1-c1ccccc1Cl
InChIKey: QQEWAIUOEYEOLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.79, ALogP 4.18, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1cc(Cl)ccc1-n1nc(Sc2ccc(F)cc2F)ccc1=O
InChIKey: HUPPBGGBZDOKDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.8, ALogP 4.62, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1-n1nc(Sc2ccc(Cl)cc2)ccc1=O
InChIKey: NWSGJVAHWFLKBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.27, ALogP 5, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
InChIKey: FLGKFIQMBOHQSC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2cccc(F)c12)c1ccccc1
InChIKey: DMNUFQWKNGJXEJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): CC(C)N(CCC#N)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: NNJMHYPCMMVMED-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.01, ALogP 2.91, HBA 5, HBD 1, PSA 110.58, QED 0.61
Compound (SMILES): CC(C)CN(CCC#N)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: AGADDEHLXINQCO-JTSKRJEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 505.04, ALogP 3.16, HBA 5, HBD 1, PSA 110.58, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: AIOLFDZVYRFPMH-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: MNUZWCBQSLHITB-RHNCMZPLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.4, ALogP 4.04, HBA 3, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: YQQSESYILPKSAI-FZNQNYSPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.38, ALogP 5.24, HBA 3, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): Cc1ccccc1CNc1ccc(=O)n(-c2ccccc2Cl)n1
InChIKey: CJBZRUKFWKFMPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.8, ALogP 3.81, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccc(F)cc12)c1ccccc1
InChIKey: YTEDMJIOHXFWJO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2cc(F)ccc12)c1ccccc1
InChIKey: IVUHHJMJXHUZIE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): C[C@@H](C(=O)N(CCC#N)C1CCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: ORVNIRLLDIQNIF-SBUREZEXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.05, ALogP 3.45, HBA 5, HBD 1, PSA 110.58, QED 0.58
Compound (SMILES): C[C@@H](C(=O)N(CCC#N)C1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: RMFIYMPMMQYQQE-UUOWRZLLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 531.08, ALogP 3.84, HBA 5, HBD 1, PSA 110.58, QED 0.56
Compound (SMILES): O=c1ccc(N(CCO)c2ccc(F)cc2Cl)nn1-c1ccccc1Cl
InChIKey: SSVPNEAXULRSCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.23, ALogP 3.81, HBA 5, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: WFEBDUAOHHUIJM-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 445.45, ALogP 4.97, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2c(Br)cccc12)c1ccccc1
InChIKey: VOXUYPPNRFDHEJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.36, ALogP 5.59, HBA 5, HBD 1, PSA 80.76, QED 0.37
Compound (SMILES): CCN(CC)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: GTCVDLXSZXKQCY-LIRRHRJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.98, ALogP 2.63, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): CC(C)NC(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: NMPGSBDMLORZBL-UGSOOPFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.95, ALogP 2.29, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: APBVMOUFGHLMMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.29, ALogP 4.03, HBA 5, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): COc1ccc(CNCCCN(c2ccc(=O)n(-c3ccccc3Cl)n2)c2ccccc2Cl)c(OC)c1OC
InChIKey: OLFNUOKBBIASKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 569.49, ALogP 5.88, HBA 8, HBD 1, PSA 77.85, QED 0.21
Compound (SMILES): Cc1nc(CCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RDFWKZLSMLYAEA-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 564.69, ALogP 1.12, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): C[C@@H](C(=O)N(CCC#N)C1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: CELJRFQNXPEIDE-BTYIYWSLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489, ALogP 2.67, HBA 5, HBD 1, PSA 110.58, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: QUABQYHYBYAXDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.39, ALogP 5.36, HBA 6, HBD 0, PSA 75.51, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl
InChIKey: QGJNGXXVCVFADC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.38, ALogP 5.5, HBA 6, HBD 0, PSA 75.51, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(C)o3)S2)cc1
InChIKey: MXAPQGDBWFYKKX-ZROIWOOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 2.85, HBA 5, HBD 1, PSA 88.74, QED 0.85
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCN(Cc1ccncc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: XHNRETTXQLOZNQ-SBUREZEXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 515.04, ALogP 3.2, HBA 5, HBD 1, PSA 99.68, QED 0.5
Compound (SMILES): NCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: YQQSWNABYSVERP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.34, ALogP 3.14, HBA 6, HBD 2, PSA 93.25, QED 0.52
Compound (SMILES): CNCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: IWYYBVHHQRNVMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.37, ALogP 3.4, HBA 6, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): CCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WJSQCAWGGRFZJK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 168.15, ALogP 0.8, HBA 4, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: FQAUQBOULILEAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.31, ALogP 3.14, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C1C=C(O)C(=O)C(CCCCc2ccccc2)=C1O
InChIKey: KZGKRIQDHGGKAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.3, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): O=C1C=C(O)C(=O)C(CCc2ccccc2)=C1O
InChIKey: OZTFBKUNJGXBOF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 244.25, ALogP 2.02, HBA 4, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
InChIKey: VXOZCESVZIRHCJ-KGHQQZOUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.66, ALogP 6.47, HBA 3, HBD 1, PSA 38.69, QED 0.41
Compound (SMILES): O=C(CC1CCCN1)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: HIVGXEUXJUXVAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.43, ALogP 4.33, HBA 6, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1
InChIKey: YRJCGFIHLVCSEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.43, ALogP 4.18, HBA 6, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): CCCCc1cccc(CCC2=C(O)C(=O)C=C(O)C2=O)c1
InChIKey: QEKIYQXKNGTDPY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 300.35, ALogP 3.37, HBA 4, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): O=C1C=C(O)C(=O)C(CCc2cccc(CCc3ccccc3)c2)=C1O
InChIKey: VWRHOOMYZHXJGF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.4, ALogP 3.81, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: OWFWWRUQOVWLAN-SAZHDORSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.51, ALogP 4.78, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): Oc1cc(O)cc(CCCCCCCCCCCCCCc2cc(O)cc(O)c2)c1
InChIKey: QUXULJDSRDXUCR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta assessed as [3H]TTP incorporation after 60 mins by scintillation counting in presence of bovine serum albumin
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.59, ALogP 6.98, HBA 4, HBD 4, PSA 80.92, QED 0.24
Compound (SMILES): O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCC(C(F)(F)F)CC1
InChIKey: DDKMTWFWDUOVDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 567.44, ALogP 6.55, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): Cc1cccc(CCc2cccc(CCC3=C(O)C(=O)C=C(O)C3=O)c2)c1
InChIKey: KZIRNWJDVDIAKO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.43, ALogP 4.12, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: JLKFUAKRAIXIBC-MDLJMBGESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.52, ALogP 1.17, HBA 5, HBD 3, PSA 129.8, QED 0.51
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1
InChIKey: BYVQOOJCIFDJPB-PQODNNDASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 418.53, ALogP 5.06, HBA 2, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COc1c(-c2ccccc2)nc2ccccc2c1C(=O)NNc1ccccc1
InChIKey: WQHSKTAHWLQAGK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.42, ALogP 4.67, HBA 4, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): COc1c(-c2ccccc2)nc2ccccc2c1C(=O)NN(C)c1ccccc1
InChIKey: GJDIATLWJHNQTA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.45, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: HEIQVRRGXSCNIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): CC(C)N(CCO)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: RIQHMAOZARRSCE-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.6
Compound (SMILES): C[C@@H](C(=O)N(CCO)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: YFXPVYZSRZAHLN-BTYIYWSLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.01, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.56
Compound (SMILES): CC(C)N(CCN1CCOCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: SCSMSHQTWYIIRL-CYFREDJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.11, ALogP 2.33, HBA 6, HBD 1, PSA 99.26, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(C)C)cn1
InChIKey: RBRIRIIMEHNOLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.47, ALogP 4.57, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: MNVXKRKUKYAITA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): C[C@@H](C(=O)NCCN)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: IHOBTRMGUNYZFX-SJCJKPOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.94, ALogP 0.84, HBA 5, HBD 3, PSA 121.6, QED 0.59
Compound (SMILES): CC(C)N(CCN)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: FBHQNSBRZXDZSA-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.02, ALogP 1.96, HBA 5, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(CC(C)C)C(=O)O)cn1
InChIKey: PZBKYICTVQFMDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 408.5, ALogP 4.96, HBA 5, HBD 1, PSA 85.45, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(C)(C)C)cn1
InChIKey: SQODDGQIFANIPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 408.5, ALogP 4.96, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: YWXSUMRZNARHPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.46, ALogP 3.71, HBA 7, HBD 1, PSA 118.47, QED 0.57
Compound (SMILES): C[C@@H](C(=O)N(CCN)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: CJKICYYTZSOGRG-BTYIYWSLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.03, ALogP 1.96, HBA 5, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC(C)N(CCC(N)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: WKOFLENOFRAAGC-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.03, ALogP 1.87, HBA 5, HBD 2, PSA 129.88, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(C)C(=O)O)cn1
InChIKey: UTPWCPSHPUKSMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: CQPXKOPODPJAKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): CC(C)N(CCNC(N)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: FKIUZSOTEOEQSR-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.04, ALogP 1.67, HBA 5, HBD 3, PSA 141.91, QED 0.46
Compound (SMILES): C[C@@H](C(=O)N(CCNC(N)=O)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: ZFNTXNMCVJKZCU-BTYIYWSLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.05, ALogP 1.67, HBA 5, HBD 3, PSA 141.91, QED 0.42
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: JTZPVQRNTCZQFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): COC(Cc1ccc(OCCc2ccc(Oc3cccc(Cl)c3)cc2C)nc1)C(=O)O
InChIKey: FVHQEMSSJWJWJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.91, ALogP 5.1, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: BAWRNEQKWMKMMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): C[C@@H](C(=O)NCCNS(C)(=O)=O)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: JYHVNPKHZGTZQK-UGSOOPFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 517.03, ALogP 0.43, HBA 6, HBD 3, PSA 141.75, QED 0.41
Compound (SMILES): CC(C)N(CCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: MTIPCPPIOZUMIV-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 559.11, ALogP 1.55, HBA 6, HBD 2, PSA 132.96, QED 0.45
Compound (SMILES): CO[C@@](C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): CCOC(CC)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: NZZMRMMECJETRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 424.5, ALogP 4.48, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: LRSMHDKOINPHTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): C[C@@H](C(=O)N(CCNS(C)(=O)=O)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: WKFVNJACXOSZIA-AOMKIAJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.12, ALogP 1.55, HBA 6, HBD 2, PSA 132.96, QED 0.42
Compound (SMILES): CC(C)N(CCS(N)(=O)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: LEXGOWJJRLAVCQ-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.08, ALogP 1.29, HBA 6, HBD 2, PSA 146.95, QED 0.49
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CC2)cn1
InChIKey: AFJDPZQOARQRHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.43, ALogP 4.07, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCC2)cn1
InChIKey: BBQCCIAXNMDNRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.46, ALogP 4.46, HBA 5, HBD 1, PSA 85.45, QED 0.61
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: HLEQAMRJYWQJCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): CC(C)N(CCN(C)C)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: HYHOSSUACIGAJZ-JTSKRJEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.07, ALogP 2.56, HBA 5, HBD 1, PSA 90.03, QED 0.56
Compound (SMILES): CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: XDQOHEUNOFFJAQ-CPJSRVTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.14, ALogP 3.48, HBA 5, HBD 1, PSA 90.03, QED 0.52
Compound (SMILES): CC(C)N(CCN1C=CC=CC=C1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: IWGAIPIVZUEJCP-LVXARBLLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.12, ALogP 3.9, HBA 5, HBD 1, PSA 90.03, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCC2)cn1
InChIKey: METSTVZJPLKAAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.51, ALogP 5.24, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): CC(C)N(CCCN)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: CFYBGTVIIKYBIO-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.05, ALogP 2.35, HBA 5, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC(C)N(CCCNC(N)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: LPFRYZFMDLZOOO-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.07, ALogP 2.06, HBA 5, HBD 3, PSA 141.91, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): CC(C)N(CCCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: CKXPFCDYOFXCRL-JTSKRJEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.14, ALogP 1.94, HBA 6, HBD 2, PSA 132.96, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCOC2)cn1
InChIKey: YXZBSKLZCVBSNQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 408.45, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)cn1
InChIKey: HEIMHRZFDOAASV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)N(CCO)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: AQIQXBFMTBVKLX-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 539.05, ALogP 1.19, HBA 6, HBD 2, PSA 141.32, QED 0.47
Compound (SMILES): CC(C)N(CCN)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: BANMLSXRXUYSKE-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 538.07, ALogP 1.15, HBA 6, HBD 2, PSA 147.11, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: FJPNDQPXIIPWFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)nc1
InChIKey: NODVIYUFBGWXDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)N(CCNC(N)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: BRRGSGRWNJJGEB-KKSFZXQISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 581.1, ALogP 0.86, HBA 6, HBD 3, PSA 176.21, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: FMKXCULQTCLWSI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: KBOLGLHRFVZEAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)N(CCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: AAIIKBIMTIKSKH-JTSKRJEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 616.16, ALogP 0.74, HBA 7, HBD 2, PSA 167.26, QED 0.36
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: LZXNJBFDMZQYBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: UKJMTZGBGIXWHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: SBQDLUVJUKCCRM-LVXARBLLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 606.19, ALogP 2.68, HBA 6, HBD 1, PSA 124.33, QED 0.42
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MSQZDRAPEIFHNV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 476.45, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCNCC2)n1C
InChIKey: BJPAAUARTYANJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5HT3 receptor
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 394.45, ALogP 3.09, HBA 6, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C#N)n2C)CC1
InChIKey: YLDFNMCMDRPBIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.46, ALogP 3.43, HBA 5, HBD 0, PSA 65.16, QED 0.67
Compound (SMILES): CC(C)N(Cc1cccnc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: QQLOMOCVBWOICY-UUOWRZLLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.06, ALogP 3.59, HBA 5, HBD 1, PSA 99.68, QED 0.48
Compound (SMILES): CC(C)N(CCN1CCOCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: MHADKNWFCIXJMD-CPJSRVTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 608.16, ALogP 1.53, HBA 7, HBD 1, PSA 133.56, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)C(=O)O)cn1
InChIKey: XKLUVXAVDPISGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 1, PSA 85.45, QED 0.65
Compound (SMILES): Cc1nc(CCCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XRBXTRPVPOFRAB-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 564.69, ALogP 1.12, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: LDGIYJVCIBYBFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): CCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: UKFPJPYDYUTPMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.47, ALogP 4.71, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: GVNZTMIFBDSOFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.45, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: WDWBAVTWZNDXDI-UUOWRZLLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.06, ALogP 3.59, HBA 5, HBD 1, PSA 99.68, QED 0.48
Compound (SMILES): CC(C)N(CCc1ccccn1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: DMXBLIZKSSZALH-DFBJGRDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.09, ALogP 3.64, HBA 5, HBD 1, PSA 99.68, QED 0.44
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccc(F)cc2F)=C1
InChIKey: ITNZIQZSAYHIMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 279.33, ALogP 2.7, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): CCN(CC)Cc1ccn2c(-c3ccnc([C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: JNCUESRTBKMNOB-NRFANRHFSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 479.6, ALogP 6.59, HBA 5, HBD 0, PSA 46.32, QED 0.25
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccccc2Cl)=C1
InChIKey: PDPLVZXRJYIVQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 277.8, ALogP 3.07, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): C[C@@H](c1ccccc1)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)O)ccn23)n1
InChIKey: LLTBQNHBQIAVQZ-SFHVURJKSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 453.52, ALogP 5.57, HBA 6, HBD 1, PSA 66.55, QED 0.34
Compound (SMILES): CON(C)Cc1ccn2c(-c3ccnc([C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: GIKOBZICQZRAHC-IBGZPJMESA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 467.55, ALogP 5.74, HBA 6, HBD 0, PSA 55.55, QED 0.29
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccc(C#N)cc2)=C1
InChIKey: PCRFUGMTSSHGAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.36, ALogP 2.29, HBA 4, HBD 2, PSA 60.21, QED 0.82