lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccccc3)cc(F)cc21
InChIKey: VVDDZQNEZFZTCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.43, ALogP 3.78, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCOc3ccccc32)n1
InChIKey: XCDNXPGYLFIOLD-OFNKIYASSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.45, ALogP 2.85, HBA 6, HBD 2, PSA 93.57, QED 0.67
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CC3CC3)c3ccccc32)n1
InChIKey: QWIJRDPSRHJFIY-SQHAQQRYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.55, ALogP 3.22, HBA 6, HBD 2, PSA 104.65, QED 0.54
Compound (SMILES): COCCOCN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2nc(C)cc(C)n2)C(=O)O)c2ccccc21
InChIKey: WLXMNQFBLVMITG-SQHAQQRYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.56, ALogP 2.43, HBA 8, HBD 2, PSA 123.11, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(C1CCCCC1)C1CCCCC1
InChIKey: UMWNBHBGFUYYTJ-AHKZPQOWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 553.75, ALogP 4.54, HBA 5, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: HQYHXZJKRHOYFK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 701.77, ALogP 6.67, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C3CC3)nc2)cc1
InChIKey: OTUSHXOQDWBQDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.89, ALogP 4.74, HBA 4, HBD 0, PSA 59.92, QED 0.65
Compound (SMILES): CCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: WRQFOMMHNDHSPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.88, ALogP 4.43, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): Cc1cncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: LMVUBDIWWHZROU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(Br)c(C)ccc32)cc1OC
InChIKey: KYAIXXKUPQNRDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 415.33, ALogP 4.69, HBA 3, HBD 2, PSA 46.28, QED 0.65
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)O
InChIKey: JWXJHUBVKMEHLM-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.34, ALogP 1.28, HBA 4, HBD 2, PSA 100.54, QED 0.62
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCCc3ccccc32)n1
InChIKey: FFTXFLYVZRLOGQ-QPPBQGQZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.48, ALogP 3.41, HBA 5, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): NC(=O)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: PNBYGRIYUJBWBP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 292.38, ALogP 3.07, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: VVUQNTKYPPFMID-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.98, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: DGMKFQYCZXERLX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.3, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc(Cl)cc3)cc(F)cc21
InChIKey: PBENURCHEWSCJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 391.87, ALogP 4.44, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CSc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: CTWLOCUPOIZLHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 403.52, ALogP 4.5, HBA 5, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): COc1ccccc1CCCCNCCOc1cc(F)cc2c1OCCC2=O
InChIKey: KOWYTVKGFBQCPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.45, ALogP 3.79, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-QMHKHESXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha1B human adrenergic receptors, using [125I]HEAT as radioligand.
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: NGYNURMBAPAHLC-AHKZPQOWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.65, ALogP 3.59, HBA 5, HBD 3, PSA 116.42, QED 0.4
Compound (SMILES): COc1ccccc1C1CN2CCCC2c2ccccc21
InChIKey: WVYZLMJSNLVPPG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCN(CC)CC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: XBYIRYDJOVXGAL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CN(C)c1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: NCMSNHOGNPLCRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.49, ALogP 3.85, HBA 5, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(N)(=O)=O)cc2)cn1
InChIKey: VNGQNGVIRPWFOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.84, ALogP 3.42, HBA 4, HBD 1, PSA 85.94, QED 0.78
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: WRIKHSUROHUSSR-LADGPHEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.54, ALogP 2.03, HBA 4, HBD 3, PSA 104.11, QED 0.51
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCOc2ccc(Cl)cc2CN1
InChIKey: UNYWSFMNRIYRDN-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.46, ALogP 3.65, HBA 7, HBD 3, PSA 97.28, QED 0.47
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCc3ccccc3)c3ccccc32)n1
InChIKey: JQAHCXASBUTBKC-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 522.61, ALogP 4.05, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)c1
InChIKey: TVZNWRRDEJEANN-RSXGOPAZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.5, ALogP 3.05, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccccc2CN1
InChIKey: QZIXPYQULZYTPK-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 510.04, ALogP 3.39, HBA 7, HBD 3, PSA 97.28, QED 0.49
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(C1CCCCC1)C1CCCCC1
InChIKey: SYXBUCYXNVZMHI-UKILVPOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.67, ALogP 3.37, HBA 5, HBD 3, PSA 116.42, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccnc2-c2ccccc2)cc1
InChIKey: VDLKSALFSXAOKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.39, ALogP 3.82, HBA 3, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCCc3ccccc3)c3ccccc32)n1
InChIKey: AXVBSGVXXMZTEC-PPTMTGTBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 536.63, ALogP 4.44, HBA 6, HBD 2, PSA 104.65, QED 0.33
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)ccc32)c1
InChIKey: QTZAGXZFDQCJKV-VPUSJEBWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 492.53, ALogP 3.05, HBA 7, HBD 2, PSA 106.56, QED 0.49
Compound (SMILES): [N-]=[N+]=N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: OMNUIMNPAZIAAP-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to p185erbB-2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 691.73, ALogP 3.67, HBA 6, HBD 6, PSA 236.68, QED 0.04
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: DMYOHQBLOZMDLP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(Cl)cc1-3
InChIKey: SSFWXDSRZJERKU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.38, ALogP 8.06, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: APXDSQONCWBBQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc4c(c3)OCCO4)cc(F)cc21
InChIKey: BOYAFRZUOYZYEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.46, ALogP 3.55, HBA 6, HBD 1, PSA 66.02, QED 0.63
Compound (SMILES): COc1ccccc1O[C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: UFFWCFPJRRIUKB-VEEOACQBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.46, ALogP 5.91, HBA 5, HBD 2, PSA 88.1, QED 0.27
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)cc(F)c3)c3ccccc32)n1
InChIKey: HZWIXRSMTHDZGL-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): NS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: OVJSSMLSAPSWSP-LADGPHEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.62, ALogP 0.86, HBA 5, HBD 4, PSA 150.28, QED 0.33
Compound (SMILES): CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: YWHAMKAEPRQZQR-OAHLLOKOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.42, ALogP 2.53, HBA 5, HBD 2, PSA 109.77, QED 0.54
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3F)c3ccccc32)n1
InChIKey: LFVLYJPEMPWXGS-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 526.57, ALogP 4.14, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): N#Cc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: MEFHMLXHQQALTE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 274.37, ALogP 3.84, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3
InChIKey: NPDSJEIIHNPHHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(Br)cc3)c3ccccc32)n1
InChIKey: BZSLFEJGVQKVKX-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 587.47, ALogP 4.77, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)c2ccccc12
InChIKey: ADQOQGKIFXKTKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.51, ALogP 4.94, HBA 5, HBD 1, PSA 56.79, QED 0.46
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: ZOXIJGNVMSVOEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: VZPUTALYPJAOEI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: PJOARVZMKMVACL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.49, ALogP 3.65, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc(C)c1C
InChIKey: UFPLERWMTNOCHU-OAHLLOKOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.42, ALogP 2.33, HBA 5, HBD 2, PSA 109.77, QED 0.57
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cn1
InChIKey: OBSSMRFDAAAZQM-XUZZJYLKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 443.55, ALogP 2.43, HBA 5, HBD 3, PSA 114.34, QED 0.52
Compound (SMILES): CCCN(CCCCc1ccc2c(c1)OCO2)CCOc1cc(F)cc2c1OCCC2=O
InChIKey: SHAQMXHGPVFXFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 443.52, ALogP 4.63, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccccc3F)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: WCPSMXYWDQGMJD-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 556.59, ALogP 4.15, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](C3CCCCC3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: PYYAHQASPOJSMT-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 544.65, ALogP 4.55, HBA 7, HBD 2, PSA 113.88, QED 0.42
Compound (SMILES): COc1ccc(Cn2c(CC(C)(C)C(=O)O)c3c4c(c(OCc5ccc(-c6ccccc6)cn5)ccc42)CC(C)S3)cc1
InChIKey: UWQLMKJMIAIDFU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 592.76, ALogP 8.03, HBA 6, HBD 1, PSA 73.58, QED 0.18
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)c(F)c(F)c3)c3ccccc32)n1
InChIKey: JNUYVBGNCBJGHQ-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1
InChIKey: DCUODGWOKBGFJV-NYPGBQQYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.45, ALogP 3.56, HBA 8, HBD 3, PSA 123.58, QED 0.4
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)n1
InChIKey: NMXUCISAFBDZIZ-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 577.47, ALogP 5.31, HBA 6, HBD 2, PSA 104.65, QED 0.31
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)n1
InChIKey: OXPNVLRJIHCUBM-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.01, ALogP 4.8, HBA 6, HBD 2, PSA 104.65, QED 0.33
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCCC1
InChIKey: QQNHTINEHANVJY-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 221.3, ALogP 1.03, HBA 3, HBD 1, PSA 56.13, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: SPARUJQOIBYQHO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.46, ALogP 5.8, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C=CCN1CCC2c3cccc(C(N)=O)c3CCC21
InChIKey: ITRJBWXLLLCDGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 256.35, ALogP 2.08, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1
InChIKey: JSFVESKREDQPEC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 304.44, ALogP 4.37, HBA 2, HBD 0, PSA 27.03, QED 0.82
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccn3)[C@H](O)[C@@]2(C)O1
InChIKey: WNZGHHYGORGNJO-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 516.64, ALogP 2.32, HBA 8, HBD 4, PSA 138.21, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIKey: BRFUPHYZTPTAMP-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 522.68, ALogP 2.17, HBA 8, HBD 4, PSA 128.56, QED 0.4
Compound (SMILES): Cc1cc([C@H]2C(c3ccc(I)cc3)C[C@H]3CCC2N3C)on1
InChIKey: BWXFANYCYSQZCJ-IDMDMSBLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.28, ALogP 4.32, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(=O)OCC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: NBGKIAYIVJMJKF-YBFVGNIGSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 553.65, ALogP 2.21, HBA 10, HBD 3, PSA 157.69, QED 0.24
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(N)=O)c2)C1
InChIKey: CJCQHAUDAPOVBD-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki > 1852 nM (pChEMBL 5.73199987411499)
Descriptors: MW 246.35, ALogP 2.37, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1cc(F)ccc1-c1ccccc1
InChIKey: NEYSVVNYBJMIKL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 572.11, ALogP 6.98, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(=O)OCC)[C@H](O)[C@@]2(C)O1
InChIKey: HBUBZKAKMDHNIK-ZHIJWZGUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 511.61, ALogP 1.64, HBA 9, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCO)[C@H](O)[C@@]2(C)O1
InChIKey: SRQJIEARDGHGOI-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 455.55, ALogP 0.68, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-MHZLTWQESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: VGJHUMMWUOOYIO-CTNGQTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 510.03, ALogP 3.22, HBA 5, HBD 5, PSA 144.83, QED 0.19
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QDSJNVKXCJRDGA-AXZFEOQBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 338.49, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCc1sccc1N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: FLHNFXPLCFJIDJ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.44, ALogP 4.57, HBA 3, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3nc(O)n(Cc4ccccc4)c3c2)c1
InChIKey: DLJCIQILRSPADU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.36, ALogP 4.37, HBA 5, HBD 1, PSA 81.19, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CO)c2)C1
InChIKey: BOTMSPLRFWVABA-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 233.35, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1
InChIKey: CUJHJOKOEBDUSA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.03, ALogP 5.62, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1
InChIKey: VWLHWLSRQJQWRG-UHFFFAOYSA-O
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: GJSLOMWRLALDCT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.84, ALogP 3.33, HBA 5, HBD 0, PSA 46.31, QED 0.73
Compound (SMILES): CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IHEMKWIKEIESJN-UHFFFAOYSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3nc(O)sc3c2)c1
InChIKey: NGWRFPUBBONZGG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 272.29, ALogP 3.58, HBA 5, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): COc1ccc2cc(CC(=O)O)ccc2c1
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 216.24, ALogP 2.48, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nc(-c4ccccc4)no2)N3C)cc1
InChIKey: WYJIEKRDCVWTRP-UEKLYDJUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCO)[C@@]2(C)O1
InChIKey: WKYLFWLYTYQIHI-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 455.55, ALogP 0.68, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: LUAMGWQEEINJGO-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 495.61, ALogP 2.66, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-FUIFCCQZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 = 50.04 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1664.91
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC[C@H]2SC[C@@H](C(=O)N[C@H]3CC(=O)OC3O)N2C1=O
InChIKey: YFRQXTHWRACLFD-WJJJCPQKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.5, ALogP -2.35, HBA 9, HBD 5, PSA 191.44, QED 0.24
Compound (SMILES): CNc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: NJCGPPRBJLJTPA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Equilibrium binding constant for EPH receptor B2
Measurement: Kd = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2n1
InChIKey: MWBZRPNPPVXYNJ-SFHVURJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 453.52, ALogP 1.61, HBA 6, HBD 3, PSA 138.47, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccncc4c3)C2=O)c1
InChIKey: XCWVIZKXNXEVRL-IBGZPJMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c1
InChIKey: RRGWSSNGOUAROJ-IBGZPJMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QKWUOIOZCYQDCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.56, ALogP 1.14, HBA 10, HBD 4, PSA 212.8, QED 0.18
Compound (SMILES): COc1c(-c2csc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: PYCVGUGNBZAPOL-CXUHLZMHSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.56, ALogP 7.31, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: RHJLQMVZXQKJKB-FPHSVDBKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 574.75, ALogP 3.66, HBA 5, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)nc4c3)C2=O)c1
InChIKey: WTHGGQKWPJEIAJ-KRWDZBQOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 457.94, ALogP 2.25, HBA 5, HBD 3, PSA 129.24, QED 0.3
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BGLFLSSGZSOWDK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 524.5, ALogP 4.72, HBA 6, HBD 3, PSA 126.86, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1
InChIKey: OBRZWIHVRAXSSU-SFHVURJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(N)ccc4c3)C2=O)c1
InChIKey: FTEBBGMQNQCYMO-SFHVURJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: FPERWRJKOKUGRY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.5, ALogP 4.72, HBA 6, HBD 3, PSA 126.86, QED 0.23
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2scc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2c1
InChIKey: XRDUYAHKXLABIN-WOJGMQOQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 8.04, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3SC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: NYCWMRTZBASZQH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 502.6, ALogP 4.42, HBA 7, HBD 3, PSA 126.86, QED 0.18
Compound (SMILES): CCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: XOYJNOXXJQMGGK-XDHOZWIPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.59, ALogP 7.75, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): CCCCOc1c(-c2cn(C)c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: VVRKVTWLLQOKMZ-DEDYPNTBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.62, ALogP 7.76, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2n1
InChIKey: SFQMAWFBVWSKSI-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 467.55, ALogP 2, HBA 6, HBD 3, PSA 138.47, QED 0.34
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1
InChIKey: RSXHXPQRBXWJBY-SFHVURJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 457.94, ALogP 2.25, HBA 5, HBD 3, PSA 129.24, QED 0.3
Compound (SMILES): CC(N)Cn1ccc2c(F)cccc21
InChIKey: JQVIJCLQRHXIEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LGBVWNNACUIKID-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: RXQQDRJXSLCLQO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.53, ALogP 3.71, HBA 7, HBD 3, PSA 136.09, QED 0.25
Compound (SMILES): CCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: CATUIEOZAVGOQU-XMHGGMMESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.65, ALogP 8.1, HBA 2, HBD 2, PSA 62.32, QED 0.28
Compound (SMILES): CCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: QWZJLIIDSHMRRC-QGOAFFKASA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.62, ALogP 7.71, HBA 2, HBD 2, PSA 62.32, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: KEQCEKUDWPXRRQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1cc(NC(=O)C2CCCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: WBQWTTNQBIPRBR-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.01, ALogP 4.87, HBA 4, HBD 2, PSA 70.67, QED 0.61