lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: FWCLETPIGPWXKI-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 390.57, ALogP 6.89, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): Cc1c(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CCC23C)cnn1C
InChIKey: YXWCFPYLJKIHKI-JWQSNPHDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.53, ALogP 4.77, HBA 5, HBD 1, PSA 62.77, QED 0.59
Compound (SMILES): CCOc1cc(CNC2C(C)=NN=C2S)cc(Br)c1OCC(=O)NC1CCCCC1
InChIKey: KHZFMIQNICPBLD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 497.46, ALogP 3.85, HBA 6, HBD 3, PSA 84.31, QED 0.45
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1F
InChIKey: GNXKZERWVWDOPG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.46, ALogP 2.91, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(F)c1
InChIKey: ABZNSYQRQZTTTJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 422.46, ALogP 2.91, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccc(F)cc1
InChIKey: ZSIMLEVZUADSMA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.46, ALogP 2.91, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): Cc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIKey: WXEFGRKVUMRWGE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.5, ALogP 3.08, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-AVRDEDQJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-GCJKJVERSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1
InChIKey: SRLHPXQPUSGNLH-NLFFAJNJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.55, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(Br)ccc21
InChIKey: LYRGDVXFHAZFHO-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 565.52, ALogP 5.71, HBA 7, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSMJMACKNHBKSD-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.62, ALogP 5.97, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): Cc1cc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2cc1C
InChIKey: GLRUMVHZMOEWPW-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.68, ALogP 5.57, HBA 7, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
InChIKey: QTIVANCGWUMBSQ-BEIZIEJFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 464.71, ALogP 4.92, HBA 5, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): N=C(N)NCCc1cc2cc(NC(=O)CCc3ccc(O)cc3)ccc2n1CCc1ccc2ccccc2c1
InChIKey: WMEJDQOPUSKSFH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 519.65, ALogP 5.34, HBA 4, HBD 5, PSA 116.16, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=N)N)C(=O)Nc1ccc2c(c1)cc(C(=O)NCCc1c[nH]c3ccccc13)n2CCCNC(=N)N
InChIKey: CREJDTXJRYWTPO-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 572.72, ALogP 2.8, HBA 5, HBD 9, PSA 202.72, QED 0.07
Compound (SMILES): CC(C)C[C@@H](NC(=N)N)C(=O)Nc1ccc2c(c1)cc(C(=O)NCCc1c[nH]c3ccccc13)n2CCCNC(=N)N
InChIKey: CREJDTXJRYWTPO-XMMPIXPASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 572.72, ALogP 2.8, HBA 5, HBD 9, PSA 202.72, QED 0.07
Compound (SMILES): N=C(N)NCCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=N)N)ccc21
InChIKey: FTGLEOJXTVUCBP-MHZLTWQESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 606.74, ALogP 3, HBA 5, HBD 9, PSA 202.72, QED 0.06
Compound (SMILES): N=C(N)NCCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(NC(=O)[C@@H](Cc3ccccc3)NC(=N)N)ccc21
InChIKey: FTGLEOJXTVUCBP-HHHXNRCGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 606.74, ALogP 3, HBA 5, HBD 9, PSA 202.72, QED 0.06
Compound (SMILES): CC1(C)C(=O)C=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIKey: XPOXILWLEPQOOH-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.5, ALogP 3.56, HBA 7, HBD 2, PSA 110, QED 0.44
Compound (SMILES): Cc1nn(-c2c(Cl)cccc2NS(C)(=O)=O)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: JWHOPIWZAFADGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.03, ALogP 4.23, HBA 6, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCC2)cc1
InChIKey: DHZHDFSWNDEXHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.57, ALogP 5.31, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCC2)cc1
InChIKey: PBYWRLYMVUMIFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1
InChIKey: WRVZBXHTUOPQJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.62, ALogP 6.09, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: VTAAKAFNMDGRKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 499.7, ALogP 6.72, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): CCCc1ccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: MZOOIDJUCGIQIU-DHIUTWEWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 404.59, ALogP 7.28, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(F)cc3)cc1OC2(C)C
InChIKey: GXMKPONJLTZWSW-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 380.5, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(F)c3)cc1OC2(C)C
InChIKey: IKKCHJJZMJZQEO-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.5, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(Cl)cc3)cc1OC2(C)C
InChIKey: IRTQKPRGPXHPGU-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 396.96, ALogP 6.98, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC5CCCCO5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: BOLMNLJKDBCJIB-CUFSGNDSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.51, ALogP 4.81, HBA 3, HBD 1, PSA 38.69, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: NMTWOIHJEUFUHN-WWPDZBOWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 454.64, ALogP 4.73, HBA 4, HBD 2, PSA 78.76, QED 0.51
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIKey: RODYBVRGIWUXPS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.5, ALogP 2.78, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1O
InChIKey: LRSSEQQTEWJHRJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.47, ALogP 2.47, HBA 8, HBD 4, PSA 125.63, QED 0.46
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1Cl
InChIKey: MYXKEHCGDSUXDH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.92, ALogP 3.42, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1C(F)(F)F
InChIKey: HOYDURODTCWKAZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.47, ALogP 3.79, HBA 7, HBD 3, PSA 105.4, QED 0.48
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(=O)C2)CC1
InChIKey: LYAALYRAVCYXJH-GOSISDBHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.49, ALogP 4.4, HBA 3, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1
InChIKey: LLVIHIGNWJROAZ-PHSANKKPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.53, ALogP 4.43, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C3(C2)OCCO3)CC1
InChIKey: DKEDARRBVROCEZ-HXUWFJFHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.54, ALogP 4.42, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2Cc3cccnc3[C@@H](O)C2)CC1
InChIKey: RZKJERNIDGJRAZ-UTKZUKDTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.48, ALogP 3.87, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: FFMXJAAJTIMRRO-WGSAOQKQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 555.51, ALogP 6.26, HBA 7, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(OC(F)(F)F)cc2)nc2ccccc21
InChIKey: VXTYNEMWNNCRQD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.46, ALogP 4.58, HBA 8, HBD 2, PSA 113.85, QED 0.33
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)NCc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: WOCOPPOJDSBENE-HZCBDIJESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.65, ALogP 4.63, HBA 7, HBD 2, PSA 104.62, QED 0.38
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCC3)c2cc1OC
InChIKey: URRORBHEQPOYJW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.6, ALogP 4.46, HBA 7, HBD 1, PSA 62.75, QED 0.71
Compound (SMILES): CC1(C)C(=O)C(Cl)=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIKey: CWGHGLXCBRDJKD-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.95, ALogP 4.13, HBA 7, HBD 2, PSA 110, QED 0.4
Compound (SMILES): CC1(C)C(=O)C(Br)=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIKey: UXELCDHPQCTKTR-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.4, ALogP 4.28, HBA 7, HBD 2, PSA 110, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=CC(=O)C12CCCCC2
InChIKey: OGUBKXNZYZZVED-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.57, ALogP 4.48, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=C(Cl)C(=O)C12CCCCC2
InChIKey: BGUIDBFPVBVYLX-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.01, ALogP 5.05, HBA 7, HBD 2, PSA 110, QED 0.35
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: HDONDRKCXFRHQQ-FQEVSTJZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 3.4, HBA 4, HBD 0, PSA 64.35, QED 0.75
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccccc2)cc1
InChIKey: ZSZXDQXOVMIMGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.58, ALogP 5.56, HBA 4, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccccn2)cc1
InChIKey: DAGWUGPURSGWDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.56, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccncc2)cc1
InChIKey: PLTOQNPGQJAWKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.56, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2cc[n+]([O-])cc2)cc1
InChIKey: GXCDURDYHKYIFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 458.56, ALogP 4.19, HBA 5, HBD 0, PSA 74.3, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCCCC1=O
InChIKey: LDKMCWBBIXSNIR-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.37, ALogP 0.37, HBA 6, HBD 1, PSA 97.35, QED 0.82
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(Cl)c3)cc1OC2(C)C
InChIKey: SGEQUQLIALDVCQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 396.96, ALogP 6.98, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(Br)cc3)cc1OC2(C)C
InChIKey: DABMUZCRXIBQMU-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 441.41, ALogP 7.09, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(Br)c3)cc1OC2(C)C
InChIKey: HJVPRKXONIWSBC-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 441.41, ALogP 7.09, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccs3)cc1OC2(C)C
InChIKey: HBOZOOYIOXJZFX-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 368.54, ALogP 6.39, HBA 3, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): COc1c2c(cc3c1C1Oc4c(ccc(O)c4CC=C(C)C)C1CO3)OC(C)(C)C=C2
InChIKey: FUNJPZFUOULIEZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 420.51, ALogP 5.7, HBA 5, HBD 1, PSA 57.15, QED 0.65
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1[N+](=O)[O-]
InChIKey: JCDSUHIIORPINC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.47, ALogP 2.68, HBA 9, HBD 3, PSA 148.54, QED 0.35
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1N
InChIKey: FCVUNCXKTCZMGX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.49, ALogP 2.35, HBA 8, HBD 4, PSA 131.42, QED 0.43
Compound (SMILES): CC(=O)Nc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIKey: PVMSXHPUDKCGIP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.53, ALogP 2.73, HBA 8, HBD 4, PSA 134.5, QED 0.4
Compound (SMILES): CSc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIKey: VATHJUZLWIRSHZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.57, ALogP 3.49, HBA 8, HBD 3, PSA 105.4, QED 0.45
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3c(Cl)cccc3Cl)CC2)CCc2cccnc21
InChIKey: SISXVOYCUPLCDX-QRWLVFNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 405.37, ALogP 5.25, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3ccccc3Cl)CC2)CCc2cccnc21
InChIKey: LEEXRKTXTQAPQU-IERDGZPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 370.92, ALogP 4.6, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: QVMYFGSETVJBSQ-NQIIRXRSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.49, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.86
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3ccccc3)CC2)CCc2cccnc21
InChIKey: XNOGDHYDNAIZRZ-UTKZUKDTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.48, ALogP 3.95, HBA 3, HBD 1, PSA 36.36, QED 0.86
Compound (SMILES): CC1(c2ccccc2)CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: YKLQISOTHKATHJ-NQIIRXRSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.51, ALogP 4.12, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: SLZWCLUQRBEOSO-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.65, ALogP 5.39, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: ODDRNPBPMNSRPS-TZBSWOFLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.65, ALogP 4.36, HBA 6, HBD 3, PSA 107.69, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: YBDCCURZNSZBBO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.63, ALogP 4.85, HBA 7, HBD 1, PSA 62.75, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCCC3)c2cc1OC
InChIKey: XUSVOQSQOGMSKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.75, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: AQFDERFJIWDDCF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 572.46, ALogP 5.21, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cc(F)ccc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: RVGGGFXXABKQAH-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2683 nM (pChEMBL 5.570000171661377)
Descriptors: MW 589.47, ALogP 5.95, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=CC(=O)C12CCCCC2
InChIKey: OIGUWMRWUNGANB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.57, ALogP 4.48, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): CCC[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1
InChIKey: VAYQNUBOZLPGDH-OLXJLDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 > 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 308.33, ALogP 2.58, HBA 6, HBD 1, PSA 74.22, QED 0.86
Compound (SMILES): CCC[C@@H](O)C[C@H]1OC(=O)c2c(cc(OC)c(OC)c2O)[C@H]1O
InChIKey: YVVVQBLWJYKSII-ZDSQKVDBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 > 15300 nM (pChEMBL 4.815000057220459)
Descriptors: MW 326.35, ALogP 1.53, HBA 7, HBD 3, PSA 105.45, QED 0.68
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C/c2c(C)cccc2C)cc1
InChIKey: KIHQVERTLRHJED-WUKNDPDISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 515.64, ALogP 7.75, HBA 6, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C\c2c(C)cccc2C)cc1
InChIKey: KIHQVERTLRHJED-MSUUIHNZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 515.64, ALogP 7.75, HBA 6, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C/c2ccccc2)cc1
InChIKey: IQPVVCXHSILADO-WUKNDPDISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 487.59, ALogP 7.13, HBA 6, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C\c2ccccc2)cc1
InChIKey: IQPVVCXHSILADO-MSUUIHNZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.59, ALogP 7.13, HBA 6, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: DJTINRHPPGAPLD-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated mouse BMDM cells assessed as inhibition of LPS and nigericin-induced IL-1beta production pre-treated for 1 hr measured after 1 hr of stimulation by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.44, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: JQICCWXEQVMHDM-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.34, ALogP 4.64, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3nn[nH]n3)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: VQXATJPUTOVSBQ-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 417.37, ALogP 4.13, HBA 6, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(O)c1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: ZJKWOTANHBRJKK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 410.74, ALogP 3.84, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])CC1
InChIKey: KXEOMAICDAIJHB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inverse agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.28, ALogP 3.72, HBA 8, HBD 0, PSA 107.69, QED 0.37
Compound (SMILES): Cc1cc(C)c(C(=O)OCC2(CO)C/C(=C/C3CCCCC3)C(=O)O2)c(C)c1
InChIKey: MSZYCPQVSUWFPU-ODLFYWEKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.49, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.61
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C/C3CCCCC3)C(=O)O2)c(C(C)C)c1
InChIKey: AIWFATNQVJVPSV-FMCGGJTJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 174.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.65, ALogP 6.4, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C/c2ccccc2)C(=O)O1
InChIKey: ATBHHLPXKPAJNI-ATVHPVEESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.42, ALogP 3.26, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccccc2)C(=O)O1
InChIKey: VCZRUDXIQKKRLT-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.45, ALogP 3.51, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): O=C1OC(CO)(COC(=O)C2CCCCC2)C/C1=C/c1ccccc1
InChIKey: KOWBXTBQCRQKKA-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.41, ALogP 2.87, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: XYNUBNMZDUALGH-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 211.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 397.38, ALogP 2.82, HBA 7, HBD 1, PSA 115.97, QED 0.34
Compound (SMILES): Cc1ccccc1C(=O)OCC1(CO)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: TUQBLOJGEDYCFN-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 171.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.38, ALogP 2.82, HBA 7, HBD 1, PSA 115.97, QED 0.34
Compound (SMILES): Cc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C)c1
InChIKey: HWQUXBQNFOYEOC-ZDLGFXPLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 425.44, ALogP 3.44, HBA 7, HBD 1, PSA 115.97, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C(C)C)c1
InChIKey: NERKEKFDKIIBQK-JJFYIABZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 123.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 509.6, ALogP 5.88, HBA 7, HBD 1, PSA 115.97, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIKey: WTQAZSRLPJNKJS-JYRVWZFOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.37, ALogP 3.36, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIKey: MRIHOUDOOGJIRL-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.37, ALogP 3.36, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIKey: KMPGRUZTTGQTAZ-QCDXTXTGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.36, ALogP 4.37, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: PKQRERMTLUUXPF-JYRVWZFOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.37, ALogP 3.36, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIKey: GQPIZXILFXCCNF-JYRVWZFOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 402.37, ALogP 3.24, HBA 6, HBD 1, PSA 82.06, QED 0.6
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1
InChIKey: DIHDXOLSPSSBPF-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.34, ALogP 4.41, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIKey: JEDIOERZFNMBAO-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.9, ALogP 4.16, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: ZNLUECRWFKKEBI-SXGWCWSVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1
InChIKey: GBNWUXWRPWEVDL-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 457.34, ALogP 4.41, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccccc2)CC1
InChIKey: PEIQALYIIRRQAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.38, ALogP 2.76, HBA 4, HBD 0, PSA 53.76, QED 0.68
Compound (SMILES): CC1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: YWKCHSVZBUFWFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 271.32, ALogP 2.67, HBA 3, HBD 0, PSA 50.52, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BANOAHCDQRCVAB-KZNIJNHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 2, PSA 57.86, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZHFMVVUVCALAMY-QMKXCQHVSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 5.5
Measurement: Ki = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 177.16, ALogP -2.87, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): Cc1cccc(CCc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1
InChIKey: APWXGJKLDJIIKV-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.43, ALogP 1.3, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): Cc1ccc(CCc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: DTHBBJNGEGXHFH-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.43, ALogP 1.3, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(CCCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QYVNSTSXNUDJKQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.43, ALogP 1.38, HBA 5, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): Cc1cccc(CCCc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1
InChIKey: BAEHLOKQHJJZMX-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.46, ALogP 1.69, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Cc1ccc(CCCc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: RNAUYUODMAPFBV-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.46, ALogP 1.69, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: RFSFIDGEFVXSQM-OUKQBFOZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 417.45, ALogP 5.06, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=C(O)c1ccc(SC2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: PDGVSIPVKVNGRR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.36, ALogP 3.83, HBA 4, HBD 1, PSA 74.68, QED 0.8
Compound (SMILES): O=C(CCCS(=O)(=O)c1ccc2ccccc2c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: UJKOLEFKHCUWEI-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.7, ALogP 5.57, HBA 4, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): O=C(C[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OMBFPRQRIAYGQW-LITSAYRRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(C[C@@H](O)CS(=O)(=O)c1ccc2ccccc2c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OMBFPRQRIAYGQW-GGXMVOPNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)C[C@@H](O)[C@@H](O)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: YWXDLWUBXXXTCS-JCYYIGJDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.74, ALogP 3.66, HBA 6, HBD 3, PSA 106.94, QED 0.47