lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIKey: PFZYNGPCNCRLFU-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 234.3, ALogP 2.62, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): Oc1ccccc1CCN1CCCC1
InChIKey: MCYUAYDQGCYEGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 191.27, ALogP 2.03, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: KYTPZOARRDNICZ-TWLRFMQXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bak peptide binding to human recombinant Bcl2
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 782.94, ALogP 6.9, HBA 10, HBD 2, PSA 133.68, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: MEWOLNCWQUCYPM-BOVCXGLBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bak peptide binding to human recombinant Bcl2
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 796.97, ALogP 6.94, HBA 10, HBD 2, PSA 133.68, QED 0.07
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCCC2)cc1
InChIKey: YFOCDNYNVHXLJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 220.27, ALogP 2.23, HBA 3, HBD 0, PSA 46.38, QED 0.58
Compound (SMILES): C[C@H]1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIKey: PFZYNGPCNCRLFU-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 234.3, ALogP 2.62, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: ZNDISASWORBMME-NGCAANIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 596.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.13, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BESVDGAGHUYOPY-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 466.5, ALogP 3.4, HBA 8, HBD 0, PSA 101.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FRUCKVROBALDJE-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CWFMTHRKTLKOGU-PEVIRZATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): CN1CCCC1CCn1c(Cc2ccc(Br)cc2)nc2ccccc21
InChIKey: GPZRERIINHYUDV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nAChR expressed in GH4C1-F7 cells assessed as effect on calcium influx by FLIPR
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.35, ALogP 4.87, HBA 3, HBD 0, PSA 21.06, QED 0.61
Compound (SMILES): CSc1nc2c(Nc3cccc(Cl)c3)c3ccccc3nc2s1
InChIKey: RRUOQEUXZQENJS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 357.89, ALogP 5.96, HBA 5, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1cccs1
InChIKey: QBUNKWFQSSIZTK-YMPZKCBVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 467.64, ALogP 3.47, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1
InChIKey: HDLWINONZUFKQV-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1cc(Br)cs1
InChIKey: WSMNZGDFUPEPBB-YMPZKCBVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 546.53, ALogP 4.23, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CC1NC(NCCF)=Nc2ccccc21
InChIKey: UZSAYDHYDZCAOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 207.25, ALogP 1.9, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UIQMVEYFGZJHCZ-SSTWWWIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 311.38, ALogP 1.75, HBA 4, HBD 2, PSA 52.93, QED 0.82
Compound (SMILES): C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-NZVBXONLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(N5CCN(C)CC5)c4)cc3)c2)o1
InChIKey: MKSXAEYEPZJNDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 467.57, ALogP 5.02, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F
InChIKey: ATUOWYMDQOHEOU-MKMNVTDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.08, ALogP 3.25, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCCC2)cc1F
InChIKey: JOYIXYJPYBKNIH-RIYZIHGNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 550.08, ALogP 4.02, HBA 7, HBD 1, PSA 87.54, QED 0.46
Compound (SMILES): CC/C=C/C/C(C)=C/Cc1[nH]c(=O)c(C)c(O)c1CCC
InChIKey: CYTLCZVDDYEJPL-IGOCJVNJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.42, ALogP 4.19, HBA 2, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C/C(=C\S(=O)(=O)NC1CCN(c2ccc(-n3ccc(CN(C)C)n3)cc2F)C1=O)c1ccc(Cl)s1
InChIKey: XIEFVSBVWJJLKU-CCEZHUSRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 538.07, ALogP 3.87, HBA 7, HBD 1, PSA 87.54, QED 0.47
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1O
InChIKey: HVAVEUHAOCVIPN-DTCTWCMCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 303.45, ALogP 4.43, HBA 2, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1O
InChIKey: ZCSULNWARAXOGW-IZENVRNYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 319.44, ALogP 3.55, HBA 3, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): COc1cc(Cl)c(C)c2c1N=C(N)NC2C
InChIKey: VZZRHPWRULQIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 239.71, ALogP 2.27, HBA 4, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(N)=N2
InChIKey: JBVXDZODHTVXQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 225.68, ALogP 1.96, HBA 4, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): CNC1=Nc2c(OC(C)C)cccc2C(C)N1
InChIKey: PGMNDAZLZGOWHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 233.31, ALogP 2.34, HBA 4, HBD 2, PSA 45.65, QED 0.82
Compound (SMILES): CC(C)Oc1cccc2c1N=C(N)NC2C
InChIKey: CWVMKYZWIKCBIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 219.29, ALogP 2.08, HBA 4, HBD 2, PSA 59.64, QED 0.8
Compound (SMILES): C[C@H]1CCCN1CCc1ccc(N(C)C)cc1
InChIKey: KKFGTYGYVFMBON-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 232.37, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(N(C)C)cc1
InChIKey: KKFGTYGYVFMBON-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 232.37, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)c1ccc(CCN2CCCC2)cc1
InChIKey: SXWQIFSKOIOIBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 218.34, ALogP 2.39, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): c1csc(CCN2CCCC2)c1
InChIKey: GMAAOSZLLPUMBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 181.3, ALogP 2.39, HBA 2, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C[C@H]1CCCN1CCc1cccs1
InChIKey: QNDQBBJENCHKTK-JTQLQIEISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 195.33, ALogP 2.77, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1cccs1
InChIKey: QNDQBBJENCHKTK-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 195.33, ALogP 2.77, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: DUEOGLDPZSDHOJ-DURBRWELSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 554.18, ALogP 4.07, HBA 5, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KUMVVDGHDQEFOK-KHLMYIKTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 965.21, ALogP -0.68, HBA 11, HBD 15, PSA 387.74, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccoc2)CC1
InChIKey: BSDWQYNASNMKHX-HFASVGIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 555.74, ALogP 3.96, HBA 6, HBD 1, PSA 72.27, QED 0.48
Compound (SMILES): CCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WNDQODUGHMFWNT-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.34
Compound (SMILES): CCCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SWDPRRWCLDGMFD-VHPHCEBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.31
Compound (SMILES): CCCCCCC(=O)OC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIKey: HDABHKBEYPDLDS-GKTUAVMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.4, ALogP 6.07, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(Br)s1
InChIKey: FPDOTOGFAZHEPN-UEVCKROQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.53, ALogP 4.23, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: AMFULWSAWGAJBH-PZAXRMSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 766.68, ALogP 10.34, HBA 6, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): CCCCNC1=Nc2ccccc2C(C)N1
InChIKey: GRYGBTWCDTXWJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 217.32, ALogP 2.73, HBA 3, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)/C=C/c4cc(F)cc(F)c4)cc3oc2=O)cc1
InChIKey: OCCKNKZEIGZTKX-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman method
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 594.66, ALogP 6.97, HBA 5, HBD 1, PSA 71.78, QED 0.1
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)CCc4ccc(F)c(F)c4)cc3oc2=O)cc1
InChIKey: QTSCLJVLMGAFJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman method
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 596.67, ALogP 6.89, HBA 5, HBD 1, PSA 71.78, QED 0.12
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)cc3oc2=O)cc1
InChIKey: ILLXXNMTJSHHII-GZTJUZNOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman method
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 627.57, ALogP 8, HBA 5, HBD 1, PSA 71.78, QED 0.09
Compound (SMILES): CN(C)Cc1cn(-c2ccc(N3CCC(NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)c(F)c2)cn1
InChIKey: QKWTYEGYLQSEDP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 548.07, ALogP 4.02, HBA 7, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): CN(C)Cc1ccn(-c2ccc(N3CCC(NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)c(F)c2)n1
InChIKey: HIRJHHRYKAGMDW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 548.07, ALogP 4.02, HBA 7, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: PKOLTBBFTJODIG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O
InChIKey: MDKYZFKCLGOLMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.51, ALogP 6.11, HBA 4, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O
InChIKey: HDOJCTDPMYIXTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 494.4, ALogP 7.65, HBA 4, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCc1ccns1
InChIKey: BJLCRKGWWZSRIS-SECBINFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 196.32, ALogP 2.17, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O
InChIKey: YWLPLRFGELWGFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 461.49, ALogP 6.62, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): C[C@H]1CCCN1CCc1ccns1
InChIKey: BJLCRKGWWZSRIS-VIFPVBQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 196.32, ALogP 2.17, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCc1ccc(CCN2CCC[C@H]2C)nc1
InChIKey: ZSJJIKXUSRBLQB-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 218.34, ALogP 2.67, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): c1cc(CCN2CCCC2)sn1
InChIKey: GRXWPIZSBSTAQX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 182.29, ALogP 1.78, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: QYOABXPVWFBCJA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 693.27, ALogP 8.34, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cc(F)cc(F)c2)CC1
InChIKey: GIDRZUZJOGBZEN-QXIHQKPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 601.76, ALogP 4.64, HBA 5, HBD 1, PSA 59.13, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cc(F)c(F)c(F)c2)CC1
InChIKey: MFZOJIKQOIALPN-NTWBYJAHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 619.75, ALogP 4.78, HBA 5, HBD 1, PSA 59.13, QED 0.31
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HBSKTTXZUZBHRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.6, ALogP 4.15, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCCNC1=Nc2ccccc2C(C)N1
InChIKey: IOTYITSEKLQPMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 203.29, ALogP 2.34, HBA 3, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1[C@@H](COC(=O)CCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S3)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: SFJCDXPAZDITGW-SRDVYLRPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 685.54, ALogP 8.8, HBA 6, HBD 0, PSA 55.84, QED 0.25
Compound (SMILES): O=C(CCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: IJTFUKFRQQGBCF-LFWXXOGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 672.5, ALogP 8.89, HBA 6, HBD 0, PSA 61.83, QED 0.25
Compound (SMILES): O=C(CCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: KFKKBZNZSBJESZ-LFWXXOGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 688.57, ALogP 9.6, HBA 6, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(-c2ccccn2)s1
InChIKey: XFJRAGJJTVADJE-RYRVMRHHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 544.72, ALogP 4.53, HBA 5, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)ccc3oc2=O)cc1
InChIKey: KFRZFMDOBBBWCR-GZTJUZNOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 627.57, ALogP 8, HBA 5, HBD 1, PSA 71.78, QED 0.09
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)Cc4cc(F)cc(F)c4)cc3oc2=O)cc1
InChIKey: GRPPZHNSLSWJDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman method
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 582.65, ALogP 6.5, HBA 5, HBD 1, PSA 71.78, QED 0.13
Compound (SMILES): C/C(=C\S(=O)(=O)NC1CCN(c2ccc(-n3cnc(CN(C)C)c3)cc2F)C1=O)c1ccc(Cl)s1
InChIKey: ZJYXWKWXWRLPNP-FYWRMAATSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 538.07, ALogP 3.87, HBA 7, HBD 1, PSA 87.54, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BYLSJFOFBQNZSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.67, ALogP 5.62, HBA 8, HBD 2, PSA 121.27, QED 0.26
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4nc3-c3ccccc3)cc2)CC1
InChIKey: CCGCNRFJWOIIDQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.67, ALogP 5.62, HBA 8, HBD 2, PSA 121.27, QED 0.26
Compound (SMILES): CNC1=Nc2ccc(Cl)c(Cl)c2C(C)N1
InChIKey: QZNXPVYAMUSJAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 244.13, ALogP 2.86, HBA 3, HBD 2, PSA 36.42, QED 0.74
Compound (SMILES): COc1cccc2c1N=C(N)NC2C
InChIKey: SCKPQZMXGISHHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 191.23, ALogP 1.31, HBA 4, HBD 2, PSA 59.64, QED 0.7
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O
InChIKey: YTSATQUJSSOJNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.52, ALogP 5.97, HBA 4, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(-c4c(F)cccc4Cl)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: KYRBVMSLQPIGDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 459.96, ALogP 6.99, HBA 4, HBD 1, PSA 59.39, QED 0.31
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1
InChIKey: URXBXRUUVSTMJM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 295.43, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCc1ccc(CCN2CCCC2)nc1
InChIKey: LTRFAPGENZNRNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 204.32, ALogP 2.28, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCc1ccc(CCN2CCC[C@@H]2C)nc1
InChIKey: ZSJJIKXUSRBLQB-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 218.34, ALogP 2.67, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O
InChIKey: PBGFFQAZYPZGAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 409.48, ALogP 5.72, HBA 4, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): C[C@H]1CCCN1CCc1ccncc1
InChIKey: HTPLEJUDOQHUSX-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1ccncc1
InChIKey: HTPLEJUDOQHUSX-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): c1cc(CCN2CCCC2)ccn1
InChIKey: GNJYGFKCUMGKOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCOCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: OFUJDCGBKGKNKP-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.55, ALogP 4.33, HBA 5, HBD 3, PSA 88.02, QED 0.34
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: YETRMICVZUENOQ-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.91, ALogP 4.34, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: NCTDWZFQXDIUEY-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.55, ALogP 5.12, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: FVKWZPMZEPDGKS-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.98, ALogP 4.82, HBA 5, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): O=C(O)COc1ccc(C(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: DWACOCWRGJMZMP-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.92, ALogP 3.9, HBA 5, HBD 3, PSA 95.86, QED 0.3
Compound (SMILES): O=C(O)COc1ccc(Cc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: XUITYTKWUCWVPD-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.94, ALogP 4.26, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cccc(O)c2)cc1
InChIKey: FNUVWCBUDJAFOI-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOHFVFXITPDEDK-MHWRWJLKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.35, ALogP 2.39, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLUHDVSELBSKPI-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 1, PSA 81.75, QED 0.88
Compound (SMILES): COc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: PMXSUWQVMRZMRV-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 1, PSA 81.75, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-YTVNLCGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 recombinant aspartic protease
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 670.85, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ONTYHUANBVXVSF-DJKKODMXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 328.31, ALogP 3.1, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): COc1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: DOQVKLKAKMSXTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 369.45, ALogP 3.17, HBA 6, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: ADAAPCVTXUOYLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 401.56, ALogP 4.52, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): CC(C)c1ccc(Nc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: IWEYVCZMPVRVEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 5.43, HBA 5, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Nc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: XZHWXSVJZQYTJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.39, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)c1ccccc1
InChIKey: YLAZEWZHIRBZDA-NFBKMPQASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.57, ALogP 5.93, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2c(C=O)c(O)ccc12
InChIKey: RTHHSXOVIJWFQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 204.18, ALogP 1.62, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CNCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: AIRVTGNRJJSEIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.41, ALogP 1.64, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)OC[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KYYSNBZUYLSHJY-QJJJLASOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 477.38, ALogP 5.93, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)OC[C@@H]2[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZKOLAUXNNRRPHW-WSFKTYETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 459.39, ALogP 5.79, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4ccc(Cl)cc4c3)CC2)ccn1
InChIKey: VWWDTUWTVIRDGA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.04, ALogP 4.49, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4c(Cl)cccc4c3)CC2)ccn1
InChIKey: AUNSRHSCCOMHQD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.04, ALogP 4.49, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc(C)n1
InChIKey: MVJUFZNOJCPUPZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.06, ALogP 4.8, HBA 5, HBD 0, PSA 70.58, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1
InChIKey: NVVVOWIGYQPMGZ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 453.54, ALogP 5.71, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIKey: VVJWECBYOVJRAZ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.59, ALogP 5.63, HBA 4, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CC(C)COc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: YYWGQQIEIJGWBI-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 433.55, ALogP 4.95, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1
InChIKey: QEZYWFVOEUVTBF-OQLLNIDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 701.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PAQQGWPGFHHBBN-GZTJUZNOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 303.39, ALogP 2.15, HBA 4, HBD 1, PSA 75.76, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: QDRKXDMYDRNCDI-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 305.32, ALogP 1.99, HBA 5, HBD 1, PSA 115.66, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2cc(N)ccc12
InChIKey: GLNDAGDHSLMOKX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 175.19, ALogP 1.68, HBA 3, HBD 1, PSA 56.23, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YPXLCXVERGDWHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.51, ALogP 6.3, HBA 3, HBD 2, PSA 67.43, QED 0.34
Compound (SMILES): S=c1[nH]cc(-c2ccncc2)[nH]1
InChIKey: KQGPQDMPQIWCMX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 177.23, ALogP 2.13, HBA 2, HBD 2, PSA 44.47, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: PSUBOTDNVFZXTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.53, ALogP 4.46, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): CC(C)c1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: FPVPADRYAMLFAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 387.53, ALogP 4.34, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): CC(Nc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1)c1ccccc1
InChIKey: CCZASVSAEXZSCZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 521.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.44, ALogP 4.74, HBA 5, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)c1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: FTBIAXPXRHAXSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 4.59, HBA 5, HBD 0, PSA 63.16, QED 0.57
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCN)C1
InChIKey: AUQMQYVVWRTWCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 296.44, ALogP 2.15, HBA 6, HBD 1, PSA 64.27, QED 0.74
Compound (SMILES): CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccnc(N)c2)CC1
InChIKey: PDIYLGYZWUIGJD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.03, ALogP 3.76, HBA 6, HBD 1, PSA 96.6, QED 0.57
Compound (SMILES): CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccnc(CO)c2)CC1
InChIKey: CWXQCNUDEDMEQN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.04, ALogP 3.67, HBA 6, HBD 1, PSA 90.81, QED 0.53