lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)nc4)cn3)cn12
InChIKey: TYYOEFUWCQRJKI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CC1)[C@H]1CCNC1
InChIKey: NQUQUDJZIDCEFJ-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 312.34, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIKey: NFTCNPYILCTXCO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.53, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIKey: BUVJJRPTSWXSAA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.49, ALogP 3.31, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC(C)=O)c1OC(C)=O
InChIKey: FYXZLOHZHPLDJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 526.52, ALogP 3.52, HBA 9, HBD 2, PSA 154.17, QED 0.33
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ISBSSBGEYIBVTO-TYKWNDPBSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): COC1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: XPMSNNNCHQEDRB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.47, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)O)cc2)CC1
InChIKey: HUYFCLIOUPPGDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 341.47, ALogP 2.49, HBA 4, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): O=C(C1CCC1)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: DTBBOFHJHSCSAN-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 326.36, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): NC(=O)c1ccccc1Nc1ccccc1
InChIKey: JKWQUMKCVDUICQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 212.25, ALogP 2.53, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): COC(=O)C(C)(C)Oc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: DMMXGBRKSOTFSC-MHZLTWQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 622.7, ALogP 5.38, HBA 8, HBD 3, PSA 161.24, QED 0.19
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N)c12
InChIKey: RVXGDNRYPJLPKA-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 521.6, ALogP 4.63, HBA 6, HBD 4, PSA 151.73, QED 0.25
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CNC3CCCC3)c2C(C)C)cn1
InChIKey: BOWSGWFJDZSKQS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 409.96, ALogP 5.45, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C(C)C)cn1
InChIKey: QDXKTBFIOVZINL-SJORKVTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 427.96, ALogP 5.39, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(CO)c1
InChIKey: AUSGHKHOFYDADP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 242.28, ALogP 2.02, HBA 3, HBD 3, PSA 75.35, QED 0.77
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ncc3c2)C2CCNCC2)cc1
InChIKey: KYMPTONVLFUIMS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.41, ALogP 3.32, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CC(c1ccccc1)N(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: CBKZFNTYOMFOLF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.45, ALogP 4.49, HBA 2, HBD 2, PSA 31.06, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)NS(C)(=O)=O)c(OC4CCCCC4)c3)cc2)cn1
InChIKey: NPMHCLUKCHOBFR-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.73, ALogP 3.97, HBA 8, HBD 4, PSA 146.72, QED 0.23
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1
InChIKey: LHNTYJBNWWBALU-IBGZPJMESA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CN(C)Cc1ccccc1)NC3=O
InChIKey: DJUGDBUCNZFFNS-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 381.5, ALogP 3.57, HBA 5, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): COc1cccc(COc2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)c1
InChIKey: URPBNNONUNUVHW-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.46, ALogP 4.03, HBA 5, HBD 2, PSA 59.59, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12
InChIKey: FSIUHCOQNBURSE-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 599.69, ALogP 4.42, HBA 7, HBD 4, PSA 171.88, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: RZICAEFRILRWER-NAYUSWPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.68, ALogP 3.7, HBA 6, HBD 4, PSA 141.41, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)c1nc2ccccc2[nH]1
InChIKey: GWTTXLQUCWNILJ-FMYROPPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 669.74, ALogP 2.16, HBA 9, HBD 7, PSA 232.46, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: GUWAGEJINYNLRX-FMYROPPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 624.75, ALogP 2.34, HBA 7, HBD 7, PSA 203.31, QED 0.06
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: GKJRPWPPZIETKU-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.64, ALogP 3.28, HBA 7, HBD 4, PSA 130.75, QED 0.23
Compound (SMILES): Cn1nc(N)c2cc(C#N)c(N)nc21
InChIKey: UADYXCCWXCCSER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.19, ALogP 0, HBA 6, HBD 2, PSA 106.54, QED 0.6
Compound (SMILES): CC(=O)Nc1nn(C)c2nc(N)c(C#N)cc12
InChIKey: FLSMYTMROULWFM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.23, ALogP 0.38, HBA 6, HBD 2, PSA 109.62, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nnco2)c1)NC(=O)c1ccccc1
InChIKey: ZRKTXOUQLJMAQT-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.39, ALogP 1.72, HBA 6, HBD 2, PSA 120.91, QED 0.61
Compound (SMILES): COCCOc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: KCXYHUJEGPMBKM-SECBINFHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 306.39, ALogP 2.47, HBA 5, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CC(C)COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: JJQNDXCUJRPPDT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.42, ALogP 3.48, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): COCCCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HESIRWKKCVPIEN-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 578.69, ALogP 5.63, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): N#Cc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: FJFCTBPGJGVZBJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2nn(-c3ccccc3)c(NC(C)=O)c2cc1C#N
InChIKey: ASHKDGWGEMYKIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 2.21, HBA 6, HBD 2, PSA 112.7, QED 0.76
Compound (SMILES): CC#Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PXHGETTXNHZYEU-MHZLTWQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 544.63, ALogP 5.42, HBA 5, HBD 3, PSA 125.71, QED 0.25
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(-c3ccccc3)c12
InChIKey: JENVXNLJMJTTNA-PMERELPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 582.68, ALogP 6.72, HBA 5, HBD 3, PSA 125.71, QED 0.18
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(C#N)cccc4o3)cn2)cc1)C(=O)O
InChIKey: XDMVXFHJJTUNSB-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 518.55, ALogP 4.01, HBA 7, HBD 3, PSA 162.39, QED 0.32
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1
InChIKey: GSMBUZIIESWCBC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 210.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIKey: GGRRKTMSURXTIF-OUOZDZGXSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 596.77, ALogP 5.94, HBA 6, HBD 1, PSA 91.72, QED 0.21
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCS(=O)(=O)O)CC1
InChIKey: PTWAQDHDQATUSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.88, ALogP 1.01, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-JGBNWTFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1357.64
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: MEVLETXNRMDOKR-NUNAXRQHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.71, ALogP 1.88, HBA 7, HBD 1, PSA 94.96, QED 0.59
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: KAOSIRKPPAYQML-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 613.87, ALogP 4.23, HBA 7, HBD 1, PSA 94.96, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nn1
InChIKey: VSYWLXSRFUTNAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 610.78, ALogP 7.67, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCCCC2)cc2ccccc21
InChIKey: FWPLUVHDRWZXEC-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.65, ALogP 4.18, HBA 5, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: ABRIRNSRFVVIJK-UEQSERJNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: ASXAUJYQXWWWIL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.45, ALogP 3.33, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1
InChIKey: RUQHFNWNPDBISK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.76, ALogP 1.41, HBA 4, HBD 3, PSA 76.38, QED 0.73
Compound (SMILES): CCCCCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: FDCSZGHUIJNPBB-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.66, ALogP 5.67, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(F)c1
InChIKey: PLQNYRUXMGGNNC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.49, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCO)CC1
InChIKey: ZBZJLGMKLRNCSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.89, ALogP 2.29, HBA 5, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2c(F)cccc21
InChIKey: AJLUMLBNDXXSIW-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 343.4, ALogP 2.13, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): CN(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: IUEIIGPXPHNOQO-ITKJHBIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.5, ALogP 2.02, HBA 6, HBD 2, PSA 82.47, QED 0.79
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: RGWHQCVHVJXOKC-SHYZEUOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 LAI reverse transcriptase
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 467.16, ALogP -1.18, HBA 12, HBD 6, PSA 250.19, QED 0.25
Compound (SMILES): COc1ccc(C(Sc2ccccc2C)c2cccnc2)cc1
InChIKey: PMJSBVQQYXXWGS-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in multi drug-resistant Plasmodium yoelii
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 321.45, ALogP 5.28, HBA 3, HBD 0, PSA 22.12, QED 0.6
Compound (SMILES): C=C(Cl)CSC(=S)N(CC)CC
InChIKey: XJCLWVXTCRQIDI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.79, ALogP 3.1, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CC[C@H](c1ccc(O)cn1)[C@@H](C)c1ccc(O)cc1
InChIKey: FJEBOUIPWLCERS-NHYWBVRUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 257.33, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.88
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: DITSVKMBGPBFDL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.01, ALogP 4.52, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): Cc1ccc(N(C)c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: YSGYFZBBGKJFAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.44, ALogP 4.64, HBA 5, HBD 0, PSA 63.16, QED 0.61
Compound (SMILES): CN(C1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: UIDVVYFYTIPHHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: IC50 = 14747 nM (pChEMBL 4.829999923706055)
Descriptors: MW 422.55, ALogP 4.3, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): Cc1c(-c2ccc(S(C)(=O)=O)cc2)nc(NC2CCCCC2)nc1C(F)(F)F
InChIKey: BALFQEDEMVBSPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 4.62, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: MPJAXPQVSZDRED-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 510.59, ALogP 3.18, HBA 6, HBD 2, PSA 129.14, QED 0.44
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O
InChIKey: ITSGBPFMQAYNSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccccc1Cl)CC2
InChIKey: ODYKYROBPPYANR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.72, ALogP 3.03, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3ccc(C(=O)O)cc3)cc2c1
InChIKey: VUHSJPSKEVVMSG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): CN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCCCC3)n2)cc1
InChIKey: HONHICONPPFBQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 414.45, ALogP 4.67, HBA 5, HBD 0, PSA 69.15, QED 0.68
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: PMSKZXYPUKICSQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.6, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1cccc(OCCCOc2ccc(CCC(=O)O)cc2)c1C
InChIKey: KEYKHKKAFOXBBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 4.17, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: BGTOGBOAGNUQCF-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 567.64, ALogP 2.14, HBA 8, HBD 3, PSA 150.4, QED 0.39
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: POBFSUUYISWJLD-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.82, ALogP 4.47, HBA 3, HBD 0, PSA 47.34, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(CC)CC)cc(-c3ccccc3)n2)CC1
InChIKey: OKKXRWPAEVRAQO-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.63, ALogP 2.86, HBA 7, HBD 2, PSA 132.38, QED 0.45
Compound (SMILES): CCN1C[C@@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: YNKZIYHMIFFXTG-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.74, ALogP 5.15, HBA 3, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: JTFDKUJCXKJJCD-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 554.65, ALogP 1.99, HBA 8, HBD 3, PSA 144.41, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: HJQGYKRAMBLSHY-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2C(=O)c2cccc(C(=O)O)c2)c1
InChIKey: UMTHYRBJTMSSET-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 549.41, ALogP 7.69, HBA 6, HBD 1, PSA 94.56, QED 0.22
Compound (SMILES): O=C(CCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-c2ccccc2)cc1
InChIKey: GOTQYRFGMPNASB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme-immuno assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 399.41, ALogP 5.13, HBA 6, HBD 0, PSA 99.13, QED 0.24
Compound (SMILES): O=c1[nH]c2cc(CNCCCN3CCOCC3)ccc2n2cccc12
InChIKey: SGHVUJRJNUMGJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.43, ALogP 1.59, HBA 5, HBD 2, PSA 61.77, QED 0.67
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: XIKWULOIMQVWSR-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 556.62, ALogP 2.16, HBA 8, HBD 3, PSA 158.6, QED 0.31
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: XSDMUGSELUNICY-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 554.6, ALogP 2.2, HBA 8, HBD 2, PSA 147.6, QED 0.28
Compound (SMILES): COc1ccc(-c2nnc(CCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: VWPUHMQWDHNIOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme-immuno assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.44, ALogP 5.23, HBA 5, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Sc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: FWTQZSCEQCJDJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 436.53, ALogP 5.5, HBA 5, HBD 0, PSA 59.92, QED 0.39
Compound (SMILES): CCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: WBAATNCDCBYLGO-HNNXBMFYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.83, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): O=C(CCc1nnc(COc2ccc3ccccc3c2)o1)c1ccc(-c2ccccc2)cc1
InChIKey: UAQJGVXATPNYLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme-immuno assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.5, ALogP 6.28, HBA 5, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCS(C)(=O)=O)cc(-c3ccccc3)n2)CC1
InChIKey: ULGIOSKVPLKNFG-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 603.7, ALogP 1.49, HBA 9, HBD 2, PSA 166.52, QED 0.36
Compound (SMILES): CN(CCS(C)(=O)=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCCC3CCCC3)CC2)nc(-c2ccccc2)c1
InChIKey: UBYTXRHCAQSGCE-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 671.82, ALogP 3.05, HBA 9, HBD 2, PSA 166.52, QED 0.3
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1Cl
InChIKey: TXLCIUHAUUABEX-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.89, ALogP 4.96, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1CO
InChIKey: RRIZJMOVTRNGOB-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.47, ALogP 3.79, HBA 6, HBD 2, PSA 89.85, QED 0.52
Compound (SMILES): COCCS(=O)(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: WHFDUZQMHSPVLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.53, ALogP 2.22, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc3nc(NCCN4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1
InChIKey: HOMJGWXHCJJBEQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.6, ALogP 3.19, HBA 9, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): N=C(NCCCCNS(=O)(=O)c1cccc2ccccc12)N1CCc2ccccc2C1
InChIKey: GDBBTMDOWJPPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.58, ALogP 3.48, HBA 3, HBD 3, PSA 85.29, QED 0.3
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: UZSANIKXISYLDQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 484.5, ALogP 2.48, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): CC(C)NCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIKey: YUSMYIBQBYVARC-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 469.01, ALogP 5.45, HBA 6, HBD 2, PSA 81.65, QED 0.36
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2ccccn2)CC1
InChIKey: OTRDYXYKFDFGDB-AWEZNQCLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 392.41, ALogP 0.06, HBA 7, HBD 2, PSA 129.14, QED 0.64
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCCC1
InChIKey: PSQUELAMSHLVKP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 392.91, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: FODXAXQLCUZYIV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.9, ALogP 3.3, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCCCOC)c1)C(C)C
InChIKey: VJOSOVQVENJMHT-QDSKXPNFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.69, ALogP 3.15, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIKey: HXAMHEIGBVROQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 400.43, ALogP 3.55, HBA 5, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(Oc6ccccc6)cc5)c4)c3c2)c1
InChIKey: IKBKKXCYAVMTBB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 567.65, ALogP 8.04, HBA 4, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: FBCAWJXDTWUBGJ-AHKZPQOWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 554.71, ALogP 2.45, HBA 7, HBD 3, PSA 112.9, QED 0.37
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: BFPPEQNMYUIWBA-XUZZJYLKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 566.65, ALogP 3.23, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WKQPXLKFQLGQSM-NYYWCZLTSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 269.3, ALogP 2.88, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)c1
InChIKey: SGGVEMFMEYMTCM-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: PKBQVEXWPHFKQK-NTISSMGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.51, ALogP 1.23, HBA 5, HBD 4, PSA 128.38, QED 0.41
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QCTPSWCBGLXHAV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): CCCc1ccc(C(=O)c2c(C)n(CCC)c3ccccc23)c2ccccc12
InChIKey: DDZUMCIFOVRXDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.51, ALogP 6.7, HBA 2, HBD 0, PSA 22, QED 0.35
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc(CC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: XGHQCOKQRQZBOU-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.61, ALogP 5.37, HBA 5, HBD 1, PSA 60.03, QED 0.46
Compound (SMILES): CCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: PEGKTVODCSBWQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 413.58, ALogP 4.1, HBA 4, HBD 2, PSA 94.91, QED 0.42
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc(N)c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: QAZVLWSSJSTKFI-HZPIKELBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 628.78, ALogP 3.46, HBA 7, HBD 5, PSA 171.47, QED 0.1
Compound (SMILES): CCCCc1ccc(CN(CCCOc2cccc(C(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: SCRPHQKECRGPDJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 419.54, ALogP 3.96, HBA 4, HBD 1, PSA 83.91, QED 0.53