lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: OTTDRBNUMLADAX-OIMFUDJCSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 304.47, ALogP 4.21, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIKey: UXYRZJKIQKRJCF-TZPFWLJSSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 304.47, ALogP 4.21, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey: VVUQRXPUVKXAIO-XFUVECHXSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 276.42, ALogP 3.28, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PVHMKHVQVIUQIP-JJFNZWTKSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 314.47, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Nc1nc(OCCc2cccc3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YYSHRNQNOWOELU-QTQZEZTPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 437.46, ALogP 0.79, HBA 10, HBD 4, PSA 148.77, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1
InChIKey: IHLVSLOZUHKNMQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.54, ALogP 3.82, HBA 7, HBD 0, PSA 65.3, QED 0.45
Compound (SMILES): Cc1nc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cs1
InChIKey: VFEFRCZEARGBHS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.85, ALogP 1.73, HBA 6, HBD 1, PSA 107.88, QED 0.6
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1
InChIKey: AXWDQRXGOKDXJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1
InChIKey: NFLNGTZCZDPIPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.24, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CCCC1
InChIKey: WYZXNPCPQURARS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.29, ALogP 4.58, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1
InChIKey: JIQRMBNAYWCUEG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.4, ALogP 3.45, HBA 6, HBD 3, PSA 97.38, QED 0.47
Compound (SMILES): COc1nc2cc(Cl)ccc2nc1N1CCN(C)CC1
InChIKey: QMNBRYSQAGUIKX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 292.77, ALogP 2.04, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): COc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: QETCEBAPJZFLHN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 258.32, ALogP 1.39, HBA 5, HBD 0, PSA 41.49, QED 0.81
Compound (SMILES): CC(C)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
InChIKey: CLBBSJHIPCURMH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  25670 nM (pChEMBL 4.591000080108643)
Descriptors: MW 317.86, ALogP 4.61, HBA 3, HBD 2, PSA 36.95, QED 0.86
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC2CCCC2)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: QHYHFHIRCVCJMQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.75, ALogP 9.25, HBA 3, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1noc2c1CCCC2
InChIKey: PUWVSUWMMPPMKW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.26, ALogP 4.36, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(O)c(Br)c1)/C=C/c1cc(Br)c(O)c(Br)c1
InChIKey: CJBWVEUCVWPBRZ-GRSRPBPQSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.98, ALogP 5.68, HBA 3, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): O=C(/C=C/c1cc(Br)c(O)c(Br)c1)/C=C/c1cc(Br)c(O)c(Br)c1
InChIKey: FOMMGMRGDYCYCW-ZPUQHVIOSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 581.88, ALogP 6.44, HBA 3, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccc(Cl)cc21
InChIKey: DHGGOBPBRRSUQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 446.42, ALogP 5.59, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2c(Cl)cc(Cl)cc21
InChIKey: VNLFLMFHMDJXGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 480.87, ALogP 6.24, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccc(F)cc21
InChIKey: ISWLMFBTCIVZDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CC(C)CC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: WCILESILEVDHCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 440.03, ALogP 5.57, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2c(Cl)cc(F)cc21
InChIKey: KNEUZAWRNQLRCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 464.41, ALogP 5.72, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SRLMQQYLKLURQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 385.46, ALogP 3.99, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)Nc2ccc(F)cc21
InChIKey: YJURYHIWIQYURK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.51, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccccc1F)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: BGIZUEHCDIDGNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): O=C(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
InChIKey: WFUDPWLCEJSWBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.46, ALogP 4.99, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2Br)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RZZRNDFJFLMASU-PIAZTOOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: QNDQOKDXZJHKLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.38, ALogP 4.15, HBA 6, HBD 1, PSA 81.4, QED 0.69
Compound (SMILES): CCOCCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: XORVBKPHQDZPOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 328.34, ALogP 3.35, HBA 5, HBD 0, PSA 57.26, QED 0.65
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1cccnc1-3
InChIKey: MGQSIUXWCFOENX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.28, ALogP 2.6, HBA 3, HBD 2, PSA 81.57, QED 0.66
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(-c3ccccc3F)cc2N1
InChIKey: CETJSTBZOJQTPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.42, ALogP 4.85, HBA 5, HBD 2, PSA 79.51, QED 0.47
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(-c3ccccc3)cc12)C1CC1
InChIKey: KGIDFBNHNUZTPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.41, ALogP 4.35, HBA 4, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Cl)c3)ccc12)C1CC1
InChIKey: DTTIISYOYISNJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.76, ALogP 3.33, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CC(C)COc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: ZKLSPOIPILSNQK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.41, ALogP 2.42, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CCOc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: NIMWAKDCJSIBQS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.35, ALogP 1.78, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): CN(C)CCCOc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: RCIGUGUHPFMBPS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.45, ALogP 1.71, HBA 6, HBD 0, PSA 44.73, QED 0.75
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2OC2CCCCC2)CC1
InChIKey: GIXMGAZXZYZEJB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 326.44, ALogP 3.09, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
InChIKey: HHGXUQKXBNYAIB-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.47, ALogP 4.46, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1
InChIKey: QFJLNUKECLSERY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.5, ALogP 4.63, HBA 5, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OCc2ccccc2)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: FFAFHWRQQVVOGU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.75, ALogP 9.51, HBA 3, HBD 0, PSA 25.36, QED 0.19
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: VCZASWFGPQFOFT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: JLMXPPJRQCIPMP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 6972 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.89, ALogP 4.03, HBA 5, HBD 1, PSA 93.44, QED 0.59
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2cc(F)c(Cl)cc21
InChIKey: CXBILXFGXPBMDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 464.41, ALogP 5.72, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(Cl)cc21
InChIKey: YFDRVPRNWMMHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 446.42, ALogP 5.59, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2cc(F)ccc21
InChIKey: ZZHRSCMSVPSESL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIKey: OGUHCHBFMUYJMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLPNZLTYMKXSLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 401.91, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3OC)CC2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: VCJCWDIJWRZRLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 497.68, ALogP 5.88, HBA 4, HBD 0, PSA 36.02, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIKey: DDFXLJZLWDEHBH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in U937 cells by immunoprecipitation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.52, ALogP 4.56, HBA 5, HBD 3, PSA 100.87, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
InChIKey: PRJGXZKLMDRCRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.52, ALogP 4.53, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: HAQRKBMHJXTTRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.59, ALogP 5.98, HBA 4, HBD 0, PSA 55.84, QED 0.33
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: CTYSQPFUDGNBKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.35, ALogP 3.76, HBA 6, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=c1on(CC2CO2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: YQNLXUMXARNXAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.3, ALogP 2.71, HBA 5, HBD 0, PSA 60.56, QED 0.7
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: JOYIPFAAAYEHOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.35, ALogP 4.06, HBA 5, HBD 1, PSA 72.17, QED 0.72
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3cccc(F)c3)cc2N1
InChIKey: UALITRMQXOUFBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3cc(F)ccc3F)cc2N1
InChIKey: PKQZPUFBOAOAIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.42, ALogP 5.28, HBA 4, HBD 1, PSA 59.28, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Br)c3)ccc12)C1CC1
InChIKey: GJWWXUHHULUCNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.21, ALogP 3.44, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: DWHFXDLHZUPSDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: IHKGTVZWLMITRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1
InChIKey: VNVKSDCWJDOWNE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.21, ALogP 3.44, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Oc2cccc(N(C)C)c2)CC1
InChIKey: CNOHDZJSJOLNDR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 363.46, ALogP 3.24, HBA 6, HBD 0, PSA 44.73, QED 0.71
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2Cc2ccccc2)CC1
InChIKey: HMGJZVRJYHLKKY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.45, ALogP 3.36, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1ccc(Oc2nc3ccccc3nc2N2CCN(C)CC2)cc1
InChIKey: ZJERWVJNAYLTOX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.42, ALogP 3.48, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): COc1ccc(Oc2nc3ccccc3nc2N2CCN(C)CC2)cc1
InChIKey: KTVRQRNAKFZKNW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 350.42, ALogP 3.18, HBA 6, HBD 0, PSA 50.72, QED 0.72
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CZNSBVHKDJILOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCOc1cc(-c2c(CC)cccc2CC)nc2c1C(N(CC)c1cccc3ccccc13)CCC2
InChIKey: BQMYVJFIUYEZOY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 478.68, ALogP 8.33, HBA 3, HBD 0, PSA 25.36, QED 0.25
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1ccc(OC)c2ccccc12
InChIKey: CIGDMCHLABXMIY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.65, ALogP 7.56, HBA 4, HBD 0, PSA 34.59, QED 0.27
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(Cl)cc(OC)c21
InChIKey: PFWXTNUVYDWTEH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.89, ALogP 5.8, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cccc2cc(OC)ccc12
InChIKey: HQBLZHWZRVRHLQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 480.65, ALogP 7.56, HBA 4, HBD 0, PSA 34.59, QED 0.27
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cccc2c(OC)cccc12
InChIKey: NACXQSITAPZCKT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 7.56, HBA 4, HBD 0, PSA 34.59, QED 0.27
Compound (SMILES): CC(c1ccc(Cl)cc1)c1c2n(c3cc(F)cc(S(C)(=O)=O)c13)CCC2CC(=O)O
InChIKey: UVIUTKCWXFOQKN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 449.93, ALogP 4.95, HBA 4, HBD 1, PSA 76.37, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(-c1cccc(-c3ccccc3)c1)c1n2CCC1CC(=O)O
InChIKey: LDWKANHIBSQLIM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.53, ALogP 5.48, HBA 4, HBD 1, PSA 76.37, QED 0.43
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3)CC2)C(=O)N(C)c2ccccc21
InChIKey: RVQMTJJHPYXXSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 33.38 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.56, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3OC)CC2)C(=O)Nc2ccccc21
InChIKey: QOLSSOMCERQWLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.56, ALogP 4.29, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CCC1(CCCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: LLEDBTDMYSFCBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 426, ALogP 5.32, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3)CC2)C(=O)Nc2ccccc21
InChIKey: RZMXKHIEINISHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 377.53, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)c1
InChIKey: AOXAMOYDMUNFNC-BQYQJAHWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@H](SC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LGFBAYPDAHXGKM-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.61, ALogP 5.01, HBA 8, HBD 0, PSA 99.88, QED 0.53
Compound (SMILES): Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIKey: AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.35, ALogP 4.94, HBA 7, HBD 3, PSA 115.2, QED 0.33
Compound (SMILES): O=c1on(CC2CC2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: ZSNZGNOYJYGLEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 310.33, ALogP 3.72, HBA 4, HBD 0, PSA 48.03, QED 0.74
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIKey: PXTUROXJUIVEOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.77, ALogP 4.4, HBA 5, HBD 1, PSA 72.17, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIKey: UAIJRHCPQYFJBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3)cc2N1
InChIKey: SKQGWDRAAWPZGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.44, ALogP 5, HBA 4, HBD 1, PSA 59.28, QED 0.55
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Br)cc12)C1CC1
InChIKey: RPSIDICSSBFGPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.21, ALogP 3.74, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: RFKFAFMEFPSHAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.45, ALogP 4.58, HBA 5, HBD 2, PSA 79.51, QED 0.36
Compound (SMILES): CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1
InChIKey: UJNZJFWHEHUMNG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.52, ALogP 2.77, HBA 6, HBD 2, PSA 90.04, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2nc1NCN1CCCC1
InChIKey: XYPHSYGSRMVMNJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 278.74, ALogP 2.04, HBA 4, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: FPGRPPGSLTWVEU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.3, ALogP 2.4, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Cl)CC1
InChIKey: FFXVTQDGTKEXHF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 262.74, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): CN1CCCN(c2nc3cc(Cl)ccc3[nH]c2=O)CC1
InChIKey: MPEWMXKLVHRQBL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 292.77, ALogP 1.72, HBA 4, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Oc2ccc(F)cc2)CC1
InChIKey: UFGRYMQFECJJLR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.39, ALogP 3.31, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): Cc1cccc(Oc2nc3ccccc3nc2N2CCN(C)CC2)c1
InChIKey: DGVAYORSSGIUIR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.42, ALogP 3.48, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): COc1nc2cc(Cl)c(Cl)cc2nc1N1CCN(C)CC1
InChIKey: VFAWPRYTYHKGPZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.21, ALogP 2.7, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): Nc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: SZZKITWEJTYMHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Oc2ccc(Cl)cc2)CC1
InChIKey: PYPZVKWBGYMJNM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 354.84, ALogP 3.83, HBA 5, HBD 0, PSA 41.49, QED 0.71
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Oc2ccc(Cl)c(Cl)c2)CC1
InChIKey: MFDUWTJZMQOHQW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.29, ALogP 4.48, HBA 5, HBD 0, PSA 41.49, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YSPFTDIQDFVVLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccc4c(c3)OCO4)cc(OC)c21
InChIKey: PDRSADQDRFEGBQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 6.54, HBA 5, HBD 0, PSA 43.82, QED 0.34
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3cccnc3)cc(OC)c21
InChIKey: HHZIUGCHISUKOA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 6.21, HBA 4, HBD 0, PSA 38.25, QED 0.39
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1ccc2ccccc2c1
InChIKey: GFMFLTMFBXRFAL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.63, ALogP 7.55, HBA 3, HBD 0, PSA 25.36, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1c(C)ccc2ccccc12
InChIKey: CTFCGPRALFQSJL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.65, ALogP 7.86, HBA 3, HBD 0, PSA 25.36, QED 0.29
Compound (SMILES): CCNC1CCCc2nc(-c3c(CC)cccc3CC)cc(OC)c21
InChIKey: LOGDISOWGIAGFG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.5, ALogP 4.87, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(CCc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: XAGUEAYIKCQBKC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.93, ALogP 4.58, HBA 4, HBD 1, PSA 76.37, QED 0.6
Compound (SMILES): CC(=O)SC(CCc1ccccc1)[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: CFRFZOJZPLDJPP-OPWSDZRHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.55, ALogP 5.52, HBA 4, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc3ccccc3c1)c1n2CCC1CC(=O)O
InChIKey: CZNQQZQVEALVEH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 469.56, ALogP 5.45, HBA 5, HBD 1, PSA 76.37, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: CEIPVEDFIAIWGF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC1CC(=O)O
InChIKey: BEQASZAURDGDEF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.5, ALogP 5.32, HBA 5, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: ZXFXIIYDRJKCMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 411.98, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CCC1(CCCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: TWTQICWKAXHGTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 426, ALogP 5.32, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: KJUWYOUVPTVRFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.98, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CC(C)CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: GKGGRNXTYYJBPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.47, ALogP 4.84, HBA 6, HBD 1, PSA 75.41, QED 0.6
Compound (SMILES): CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: JMPQCCWYEZHYRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 284.29, ALogP 3.33, HBA 4, HBD 0, PSA 48.03, QED 0.74
Compound (SMILES): CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: DWJWAFNTGHMGGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.45, ALogP 4.82, HBA 6, HBD 2, PSA 84.2, QED 0.59
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccccc3)c12
InChIKey: GFHKPJCWBZMRSN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1
InChIKey: DSHMUQCEERJXOA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.4, ALogP 2.3, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2Oc2ccccc2)CC1
InChIKey: XLGPHHSMFXDBGO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 389.29, ALogP 4.48, HBA 5, HBD 0, PSA 41.49, QED 0.66
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: WZEMTZHNQZDUFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.43, ALogP 2.07, HBA 6, HBD 2, PSA 96.03, QED 0.69