lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: IZNDREQWHAUAMX-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 3666.67 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.57, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: JLODJWGIRDCEPO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCCCC2)cc2ccccc21
InChIKey: JREDAYCXSVWBIJ-OUOZDZGXSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.76, ALogP 5.74, HBA 5, HBD 1, PSA 57.58, QED 0.38
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccnc(OCC(F)(F)F)c1
InChIKey: GAXUBAFERADYKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.41, ALogP 5.25, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): O=C(O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O
InChIKey: OZDSTVKQUHMIRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase p66/p51 heterodimer in presence of Mg2+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.11, ALogP 2.48, HBA 5, HBD 3, PSA 103.54, QED 0.8
Compound (SMILES): COc1ccc(Cc2nc(O)c(O)c(C(=O)O)n2)cc1Br
InChIKey: LQQYBZYFFRDXNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase p66/p51 heterodimer in presence of Mg2+
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 355.14, ALogP 1.95, HBA 6, HBD 3, PSA 112.77, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: FXFKPMGUMYHNAD-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.45, ALogP 3.38, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: DJFRCGBULWFDHB-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.42, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCOCC1
InChIKey: KKHZZAJHZSMPMV-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.48, ALogP 3.11, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1Cc2ccccc2C1
InChIKey: VWPKIYFLRDRFNX-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.53, ALogP 4.79, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NC2CCNCC2)cc2ccccc21
InChIKey: YZRZCKQQPNCBIM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 313.4, ALogP 2.06, HBA 4, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): CCN1CCc2cc(C3=CC4(CCNCC4)Oc4ccccc43)ccc2C1=O
InChIKey: SXIIMAFNJUWZKS-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.48, ALogP 3.65, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccccc32)cc1
InChIKey: IRJSIGMOOQZCQT-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.53, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC(C)n1c(=O)n(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2ccccc21
InChIKey: WRUHWXYQMLEWKR-WDNDVIMCSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 328.42, ALogP 2.22, HBA 5, HBD 2, PSA 68.06, QED 0.89
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccccc12
InChIKey: TZKUYIZWDAKOCL-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 24333 nM (pChEMBL 4.610000133514404)
Descriptors: MW 243.29, ALogP 1.51, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(C2=CC3(CCNCC3)Oc3ccccc32)cs1
InChIKey: ZIDVNUPMZWXECL-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: VEIDKIPDKMIJHI-BCDXTJNWSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.49, ALogP 3.33, HBA 4, HBD 1, PSA 54.34, QED 0.9
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCO)cc2ccccc21
InChIKey: MIEQAWKQDMBOLO-BCDXTJNWSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 383.49, ALogP 2.3, HBA 5, HBD 2, PSA 74.57, QED 0.83
Compound (SMILES): O=C(O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)N(c1ccccc1)c1ccccc1
InChIKey: HCWOLAWHRUPDEU-KILMMMHPSA-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 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 538.64, ALogP 5.3, HBA 6, HBD 2, PSA 82.47, QED 0.46
Compound (SMILES): COc1ccc(C(Sc2ccccc2)c2cccnc2)cc1
InChIKey: YPZVNIWZTCHCDE-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.42, ALogP 4.97, HBA 3, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): COc1ccc(C(Sc2ccc3ccccc3c2)c2cccnc2)cc1
InChIKey: JGVRYGGYUBWTQV-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.48, ALogP 6.13, HBA 3, HBD 0, PSA 22.12, QED 0.4
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cn1
InChIKey: ARZNLQCBMDYYDU-CVEARBPZSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 271.36, ALogP 4.18, HBA 3, HBD 2, PSA 53.35, QED 0.86
Compound (SMILES): O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: SZYREAUDQRVVLV-DAFNUICNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by spectrophotometric coupled enzyme assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.4, ALogP 4.08, HBA 5, HBD 1, PSA 71.36, QED 0.53
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)c2)CC1
InChIKey: AVUMANAEMIGQIO-DEOSSOPVSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 544.61, ALogP 3.39, HBA 7, HBD 2, PSA 129.14, QED 0.4
Compound (SMILES): CCC(=O)ON1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: DQAAHDNNVBJCFO-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.55, ALogP 3.16, HBA 6, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: XBDMIZPXBXWGEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 524.54, ALogP 4.29, HBA 5, HBD 2, PSA 83.44, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)cc(-c4ccccc4)n3)CC2)c1
InChIKey: FOQKHCZMYCAQKQ-LJAQVGFWSA-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 562.67, ALogP 5.04, HBA 5, HBD 2, PSA 102.84, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: NGPMIGMGKFRAJT-GSDHBNRESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.74, ALogP 3.78, HBA 6, HBD 3, PSA 114.12, QED 0.25
Compound (SMILES): O=C(NCc1cccc(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: VTNWSYVFHWRNDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.5, ALogP 5.1, HBA 3, HBD 2, PSA 49.3, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: SZRCOQGNTQABOL-PUHATCMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.68, ALogP 2.95, HBA 7, HBD 3, PSA 106.28, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)nc(NC3CCCCC3)n2)cc1
InChIKey: ZYFPPWGZFKTNNI-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 375.45, ALogP 2.99, HBA 6, HBD 2, PSA 109.25, QED 0.83
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cc(F)ccc1F)CC2
InChIKey: UPIXPUKUUGSFKW-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.26, ALogP 2.66, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)s1
InChIKey: UBLLAZMISDJLKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate in presence of murine serum albumin by colorimetry
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 538.52, ALogP 2.72, HBA 10, HBD 4, PSA 202.78, QED 0.19
Compound (SMILES): CC(C)Oc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: JUNZBTTUERRVNR-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.36, ALogP 3.35, HBA 5, HBD 0, PSA 69.15, QED 0.84
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(C)C)c2)cc1)C(=O)O
InChIKey: CUSRKEXXWGILRX-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3ccc(C(=O)O)cc3)sc2c1
InChIKey: UAHBHKJFJJMSHN-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1
InChIKey: RFEPNYMAYYBNPA-FQEVSTJZSA-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 527.58, ALogP 1.35, HBA 8, HBD 3, PSA 164.39, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCC3)n2)cc1
InChIKey: MVDDLZDKJHVWJY-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 386.4, ALogP 3.89, HBA 5, HBD 0, PSA 69.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCC3)n2)cc1
InChIKey: YECOEALYOOMIEB-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.42, ALogP 4.13, HBA 5, HBD 0, PSA 69.15, QED 0.75
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O
InChIKey: NBVFRRBGSXLXMI-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.55, ALogP 5.82, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCN)cc(-c3ccccc3)n2)CC1
InChIKey: NEWWJHLMKLPTDU-NRFANRHFSA-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 541.61, ALogP 1.74, HBA 8, HBD 3, PSA 164.39, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(CC)C(=O)N(CC)CC)cc(-c3ccccc3)n2)CC1
InChIKey: UOFMHHLNQSQNBM-BXXZMZEQSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 625.72, ALogP 3.04, HBA 8, HBD 2, PSA 158.68, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC)cc(-c3ccccc3)n2)CC1
InChIKey: ILBSLTGONVJRRL-IBGZPJMESA-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 497.55, ALogP 2.05, HBA 7, HBD 3, PSA 141.17, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC[C@@H](O)C1
InChIKey: CTRFGUFUXSJXQG-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 436.48, ALogP 3.24, HBA 4, HBD 2, PSA 60.74, QED 0.77
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIKey: SWTCOVTZHCWWLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.23, ALogP 3.18, HBA 5, HBD 1, PSA 93.44, QED 0.36
Compound (SMILES): Oc1ccc(C2=NOC(c3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: VUBBLNMHPOQZNG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.2, ALogP 2.8, HBA 6, HBD 1, PSA 80.74, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: FFCLENDOXCIWMS-NRFANRHFSA-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 = 99 nM (pChEMBL 7)
Descriptors: MW 541.61, ALogP 2.07, HBA 8, HBD 3, PSA 150.4, QED 0.34
Compound (SMILES): CCN1C[C@@H](N(Cc2cc(F)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: LGRUXHHJUNHGRB-KRWDZBQOSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.29, ALogP 4.63, HBA 3, HBD 0, PSA 47.34, QED 0.73
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC[C@H](O)C1
InChIKey: CTRFGUFUXSJXQG-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 436.48, ALogP 3.24, HBA 4, HBD 2, PSA 60.74, QED 0.77
Compound (SMILES): O=C(NC[C@@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GKKXKERIMABTMR-WMZHIEFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 478.56, ALogP 4.31, HBA 4, HBD 3, PSA 69.53, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1
InChIKey: SAAYRHKJHDIDPH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of ephrin-B1-induced autophosphorylation of EphB2 expressed in human U87 cells after 1 hr by Western blot analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.39, ALogP 4.5, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CNc1nc2ccc(-c3cccc(C(=O)O)c3)cc2s1
InChIKey: HYJSTCZABVAHEJ-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 538.46, ALogP 8.36, HBA 6, HBD 2, PSA 88.25, QED 0.22
Compound (SMILES): CC(C)NCc1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: DQNADOPSFIWVNE-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 255.32, ALogP 2.28, HBA 3, HBD 2, PSA 49.3, QED 0.75
Compound (SMILES): O=C(NCCC1CC(c2ccc(O)c(F)c2)=NO1)C(F)(F)F
InChIKey: UCWRVTGTONITDZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.24, ALogP 2.09, HBA 4, HBD 2, PSA 70.92, QED 0.83
Compound (SMILES): Cc1nccn1CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIKey: ZWLGQCPYBKFAIX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.63, ALogP 5.71, HBA 5, HBD 2, PSA 67.12, QED 0.3
Compound (SMILES): O=c1[nH]c2ccc(CNC3CC3)cc2n2cccc12
InChIKey: LHTGYYKFWBHLFV-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 253.3, ALogP 2.03, HBA 3, HBD 2, PSA 49.3, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(CN3CCCCC3)cc2n2cccc12
InChIKey: UDWQFEJAUMDIKH-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 281.36, ALogP 2.77, HBA 3, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Nc3cccc(C(=O)O)c3)cccc2c1
InChIKey: DGQWJMSTUPTWOT-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 547.44, ALogP 8.95, HBA 5, HBD 2, PSA 84.59, QED 0.2
Compound (SMILES): COc1ccc(-c2nnc(CCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1OC
InChIKey: ROCQPPBVFBLOQQ-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.46, ALogP 5.24, HBA 6, HBD 0, PSA 74.45, QED 0.37
Compound (SMILES): CN1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: NZRIVUPWBOOEBL-SFHVURJKSA-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 331.89, ALogP 4.3, HBA 3, HBD 0, PSA 30.27, QED 0.82
Compound (SMILES): CCCCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIKey: XYCNJYRQADKXOA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.62, ALogP 3.19, HBA 7, HBD 2, PSA 138.37, QED 0.39
Compound (SMILES): Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: BNDGOTGKFXPONZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.9, ALogP 4.41, HBA 6, HBD 3, PSA 110, QED 0.41
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(CN1CCOCC1)c1ccccc1
InChIKey: LXXCGDJSCVIHPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 555.65, ALogP 4.83, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2c(C)ccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: AXLRSENOHOPWNY-MRXNPFEDSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(NCCN3CCOCC3)c(=O)n(CC3CCCCC3)c2n1
InChIKey: HYXSOCPVVNKWLZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 466.59, ALogP 3.39, HBA 9, HBD 1, PSA 98.31, QED 0.57
Compound (SMILES): CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: CVUXESFCUHCXHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells at 37 degC by liquid scintillation assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.58, ALogP 4.55, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): NCC1CCN(c2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCN(C(=O)OCCC4CCCC4)CC3)nc(-c3ccccc3)c2)CC1
InChIKey: FZWFTTQDIUWUHE-LJAQVGFWSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 648.8, ALogP 3.75, HBA 8, HBD 3, PSA 158.4, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: FKGVMOBIDGZEDY-SANMLTNESA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 623.75, ALogP 1.7, HBA 9, HBD 2, PSA 138.86, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: NLOHKOHYPSACEM-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 566.66, ALogP 1.94, HBA 8, HBD 3, PSA 158.4, QED 0.41
Compound (SMILES): COc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: NMEALLMQARPNTN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16309 nM (pChEMBL 4.789999961853027)
Descriptors: MW 434.58, ALogP 4.08, HBA 6, HBD 1, PSA 51.55, QED 0.61
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccn3)C2)cc1Cl
InChIKey: NNTNLZUSLGNCIJ-QFIPXVFZSA-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 437.37, ALogP 5.54, HBA 4, HBD 0, PSA 43.16, QED 0.51
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JHEKOWDFMNIEBV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.36, ALogP 2.53, HBA 3, HBD 4, PSA 82.19, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccccc3)n2)cc1
InChIKey: LJNRMZTVMWCJOD-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 407.42, ALogP 4.18, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: SOVUYZOWFFJUCQ-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 < 10 nM (pChEMBL 8)
Descriptors: MW 421.44, ALogP 4.49, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): O=C1CCCCN1C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LUSFVKKEBIMJTI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4353 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.51, ALogP 4.21, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3Cl)cc2)C[C@H](C)O1
InChIKey: SVOMPGJXLBPDSU-GASCZTMLSA-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 = 5843 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.93, ALogP 3.07, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)C[C@H](C)O1
InChIKey: SQZWJDXCUYQULP-OKILXGFUSA-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 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.92, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CCCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: DMAQGXIFTLZFRD-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 373.4, ALogP 3.78, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): CCCCNc1nc(-c2ccc(S(N)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: CXCYSZHREGZWQZ-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 < 1.4 nM (pChEMBL 8.854000091552734)
Descriptors: MW 374.39, ALogP 3.02, HBA 5, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): O=C(O)[C@H]1N[C@@H]1C(=O)O
InChIKey: IFCCPDAHQDGHMH-LWMBPPNESA-N
Target: Aspartase (SINGLE PROTEIN), Escherichia coli
UniProt: Q59388
Assay: Inhibition of Escherichia coli aspartase
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 131.09, ALogP -1.5, HBA 3, HBD 3, PSA 96.54, QED 0.4
Compound (SMILES): CN(CC1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LSOVNGNFKVHURS-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 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.6, ALogP 5.7, HBA 4, HBD 0, PSA 24.3, QED 0.5
Compound (SMILES): CNC1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LDMXQNXCFMLIER-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: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 338.43, ALogP 3.41, HBA 4, HBD 1, PSA 33.09, QED 0.79
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: LVWCYWKEBPDQNM-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.96, ALogP 4.27, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc31)N(C)S(=O)(=O)CC2
InChIKey: NWYPYVAFLQQNQH-WIOPSUGQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCF)cc13)N(C)S(=O)(=O)CC2
InChIKey: KDQRIUPZQXCNKH-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.64, ALogP 2.24, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): NCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)cc1
InChIKey: RDNOLDWOMGZBPI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 519.5, ALogP 7.16, HBA 3, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: KHXQFTMLDRTUBS-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 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.57, ALogP 8.33, HBA 3, HBD 3, PSA 79.04, QED 0.22
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccc[nH]4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: KRCWIMOFFZNJDN-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 = 7463 nM (pChEMBL 5.130000114440918)
Descriptors: MW 485.55, ALogP 7.66, HBA 3, HBD 4, PSA 94.83, QED 0.19
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Nc5ccccc5)c4)c3c2)c1
InChIKey: QFXXYRAOPMHEAF-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 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 566.67, ALogP 7.99, HBA 4, HBD 4, PSA 102.15, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)c2ccc(O[C@H](CCN(C)CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: HNBKNDFZJLEZLZ-XMMPIXPASA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.75, HBA 4, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CCCC4)C[C@@H]32)c1
InChIKey: DBQBAHSSKFGSRU-ZBYYUNFXSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 4.33, HBA 5, HBD 0, PSA 50.6, QED 0.57
Compound (SMILES): CCN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(Cl)c1)C(=O)c1cn(C)cn1
InChIKey: IVZJROIOJSZARI-PIIMJCKOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 2.91, HBA 4, HBD 0, PSA 41.37, QED 0.78
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: DGOYDQFAEGWOEH-NDEPHWFRSA-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 496.61, ALogP 4.73, HBA 5, HBD 4, PSA 90.82, QED 0.21
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)C(O)c1ccccc1
InChIKey: JRGYLOCJPAITNI-OWJIYDKWSA-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 436.51, ALogP 2.64, HBA 6, HBD 5, PSA 111.05, QED 0.3
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccc(C)cc23)c2ccccc21
InChIKey: HSGMJSSWGKDWNA-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 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 369.51, ALogP 6.83, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccc(C)cc23)c2ccccc21
InChIKey: ZKOYGSLENBLSRY-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 = 105.93 nM (pChEMBL 6.96999979019165)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): O=C(CC1C=Nc2ccccc21)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: RAOYUDCALMAIKA-AKRCKQFNSA-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 459.55, ALogP 3.79, HBA 6, HBD 4, PSA 103.18, QED 0.33
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: LACIUQLUNACUKC-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 = 0.6902 nM (pChEMBL 9.15999984741211)
Descriptors: MW 369.51, ALogP 6.78, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(N)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: OQTGEZALQHRODC-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 552.68, ALogP 1.8, HBA 7, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): CC(C)CC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O
InChIKey: ZVOQGQCKCWWWMA-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 351.51, ALogP 2.47, HBA 4, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CN)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: OTZAVTUNTVGHRT-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 566.71, ALogP 1.67, HBA 7, HBD 5, PSA 171.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCN)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: CQOJZJMHFIYOKH-GNAFDRTKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 580.74, ALogP 1.72, HBA 7, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CCCn1cc(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: NCEVWPRTUYLBGV-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 = 73.96 nM (pChEMBL 7.130000114440918)
Descriptors: MW 357.45, ALogP 5.83, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: UOQYTDWXUDZRMX-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 = 220.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.48, ALogP 6.14, HBA 3, HBD 0, PSA 31.23, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21
InChIKey: BWBLGFVKOJDYSU-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 = 7.194 nM (pChEMBL 8.140000343322754)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCCc1ccc(CN(CCc2ccc(CC(=O)O)cc2)S(C)(=O)=O)cc1
InChIKey: VMVSNMAPWLXDTK-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 403.54, ALogP 3.66, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): C[N+]1(CCCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCCCC1.[I-]
InChIKey: VLDPPUDRNUFTFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.53, ALogP 4.2, HBA 3, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): C[N+](C)(C)CCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: SOFPGERYYQNVFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.44, ALogP 2.88, HBA 3, HBD 1, PSA 59.06, QED 0.57
Compound (SMILES): O=C(NCCO)c1cnc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: ITWZICWKEKUPLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 17990 nM (pChEMBL 4.75)
Descriptors: MW 318.33, ALogP 2.17, HBA 4, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): Clc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: JMPWLOIXVCFSLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncn3)c3ccccc3n2)n1
InChIKey: NTFZYTHOGNVBQR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.35, ALogP 3.53, HBA 6, HBD 1, PSA 76.48, QED 0.62
Compound (SMILES): CCC(NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1
InChIKey: QCPXRXKBSRYKGN-UHFFFAOYSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.61, ALogP 5.75, HBA 4, HBD 1, PSA 50.8, QED 0.46