lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccncc2)o1
InChIKey: VBDKBDOGCRTMJX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 396.58, ALogP 7.57, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc(-c2ccccn2)co1
InChIKey: QIXCBQHWBQOOKZ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.58, ALogP 7.57, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: CZSIYGMPYYIXQU-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 471.69, ALogP 9.84, HBA 3, HBD 0, PSA 43.1, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccco2)o1
InChIKey: YBDBSZNKNZTBRB-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.55, ALogP 7.76, HBA 4, HBD 0, PSA 56.24, QED 0.17
Compound (SMILES): CCn1c(=O)[nH]c2ccccc21
InChIKey: CXUCKELNYMZTRT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 162.19, ALogP 1.35, HBA 2, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=N\O
InChIKey: CVOUSAVHMDXCKG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.04, ALogP 2.12, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)c1
InChIKey: YYGZQXRLQMFHDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase by SPA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.27, ALogP 4.68, HBA 5, HBD 1, PSA 87.48, QED 0.52
Compound (SMILES): CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OXILFLCUDLSQBZ-WHECAKDPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kisspeptin-10-induced response by FLIPR assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 781.93, ALogP 2.94, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(C)C[C@H](CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JTRIMPIOJZGKFB-XWRHLKSWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kisspeptin-10-induced response by FLIPR assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 783.95, ALogP 3.17, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(C)C/C(=C\CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KYBRPVZTHIQEEP-NJGSGMGMSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kisspeptin-10-induced response by FLIPR assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 781.93, ALogP 3.09, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(C)C/C(=C\[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZDPCJJXVDVOFRD-MZNXXXKPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 797.93, ALogP 2.06, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(C)C/C(=C\[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZDPCJJXVDVOFRD-BZRAAQBKSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 797.93, ALogP 2.06, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(C)C[C@@H](C[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCPYOJSLSJRNKG-AOPVIXITSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 799.95, ALogP 2.14, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(C)C[C@H](C[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCPYOJSLSJRNKG-YNJWEERUSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kisspeptin-10-induced response by FLIPR assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 799.95, ALogP 2.14, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(C)C[C@@H](C[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCPYOJSLSJRNKG-ZDWAKIIJSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 799.95, ALogP 2.14, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(C)C[C@H](C[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCPYOJSLSJRNKG-BCJWCAIOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kisspeptin-10-induced response by FLIPR assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 799.95, ALogP 2.14, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(C)C[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CSDUUNOZBMGMHZ-HVRNLMOBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 798.92, ALogP 1.26, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: DTCOBDNXWXNEKW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.61, ALogP 5.6, HBA 4, HBD 0, PSA 24.94, QED 0.35
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: BYCPKSCWJFHLHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 476.64, ALogP 5.99, HBA 4, HBD 0, PSA 24.94, QED 0.3
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCN(c3ncccn3)CC2)c1
InChIKey: NSDKGKOFRPAZQR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.54, ALogP 3.47, HBA 6, HBD 0, PSA 50.72, QED 0.53
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1
InChIKey: CYDGNUMWYIAVLK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.57, ALogP 3.86, HBA 6, HBD 0, PSA 50.72, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(C3CN4C=CSC4=N3)cc2)CC1
InChIKey: PTUNPPZTSHFJHC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 464.64, ALogP 4.61, HBA 7, HBD 0, PSA 40.54, QED 0.51
Compound (SMILES): COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
InChIKey: DKWMITGGRKWYMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.55, ALogP 3.35, HBA 6, HBD 1, PSA 62.63, QED 0.51
Compound (SMILES): COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIKey: KIZBUXGNTYZANG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 427.48, ALogP 2.7, HBA 7, HBD 1, PSA 83.73, QED 0.55
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of radiolabeled TO901317 from human PXR by scintillation proximity assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
InChIKey: NHSFDMDEDPAKNH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of radiolabeled TO901317 from human PXR by scintillation proximity assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2Cl)cc1
InChIKey: RGQJDOMXMZANLJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)cc1
InChIKey: BKPFNLPLHXLDDZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(Cl)cc2)cc1
InChIKey: IOUQCKSTQUVCIP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCN2c1cc(-n2ccc(-c3nccs3)n2)cc(C)n1
InChIKey: DFSWHVKCNMWGJB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.4, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): Cc1cc(-n2ccc(-c3nccs3)n2)c2[nH]c(=O)n(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2n1
InChIKey: KCFNBFVUHNJASQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 510.42, ALogP 5.37, HBA 7, HBD 1, PSA 81.39, QED 0.33
Compound (SMILES): Cc1cc(-n2ccc(-c3nccs3)n2)c2nc(C)n(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2n1
InChIKey: QLXMTUJHGFGUPO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.45, ALogP 6.38, HBA 7, HBD 0, PSA 61.42, QED 0.27
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMRPGKVKISIQBV-XWOJZHJZSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.49, ALogP 4.8, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of radiolabeled [d(CH2)51,Tyr(Me)2]-AVP from human vasopressin V1a receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccoc2)o1
InChIKey: CMMQPRAKBNAQJY-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.55, ALogP 7.76, HBA 4, HBD 0, PSA 56.24, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccsc2)o1
InChIKey: SYHZJVNLPKPTLE-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 401.62, ALogP 8.23, HBA 4, HBD 0, PSA 43.1, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)c1nnc(-c2ccccn2)o1
InChIKey: XVJIQKFRGRCAEH-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.56, ALogP 6.96, HBA 5, HBD 0, PSA 68.88, QED 0.17
Compound (SMILES): c1ccc2c(c1)SCCC2Nc1nc2ccccc2[nH]1
InChIKey: HFJIOLBSWLFSDE-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.38, ALogP 4.21, HBA 3, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): c1ccc2[nH]c(NC3CCCc4ccncc43)nc2c1
InChIKey: KTRDTPYIFUGLKK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 264.33, ALogP 3.45, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): c1ccc2[nH]c(NC3CCCc4sccc43)nc2c1
InChIKey: GUNCRGOWHVVDBR-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 269.37, ALogP 4.11, HBA 3, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
InChIKey: UVQNCTDTAXLPKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.32, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIKey: OEYXETAXVXPYMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.35, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: VSWSZIRWLYCVMG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 326.4, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIKey: VPNXKXUNASBBLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 342.4, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ncccn3)CC2)c1
InChIKey: KBVKGDXJIDQBBH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.6, ALogP 4.25, HBA 6, HBD 0, PSA 50.72, QED 0.41
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3ncccn3)CC2)c1
InChIKey: IWPZKLGRHSHYJD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 460.62, ALogP 4.64, HBA 6, HBD 0, PSA 50.72, QED 0.37
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCN(C)CC2)c1
InChIKey: QNUFXAULMIMQGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(C)CC2)c1
InChIKey: QKYNUPXNXUUVHU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): COc1ccc(CNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC
InChIKey: LYECPEAOXPXURS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-3 receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.59, ALogP 4.19, HBA 6, HBD 2, PSA 63.19, QED 0.45
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1
InChIKey: PGFSLUFAZXXCPT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-3 receptor
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 446.59, ALogP 4.22, HBA 5, HBD 2, PSA 53.96, QED 0.43
Compound (SMILES): OC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: FWDSENPOIMMHCW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-3 receptor
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 475.61, ALogP 4.34, HBA 5, HBD 1, PSA 39.18, QED 0.52
Compound (SMILES): Fc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: KXXPROPFBQVDKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.24, ALogP 7.22, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(Cl)c1
InChIKey: IQTBHLOUVIJISQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.24, ALogP 7.22, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc2c(-c3ccc(Cl)cc3)n(Cc3ccccc3Cl)nc12
InChIKey: DTDVBYRJYQLMSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.25, ALogP 7.08, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): Fc1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: LMEZNWUTYWBWHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: CDLBQZJYZMCUBN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.8, ALogP 7.44, HBA 2, HBD 0, PSA 17.82, QED 0.29
Compound (SMILES): NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)P(=O)(O)O
InChIKey: FBFSIBXOKRUJPP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 686.95, ALogP 4, HBA 4, HBD 4, PSA 113.01, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)P(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: AKEHDUZHUGHYIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.35, ALogP 4.63, HBA 4, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): Cc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIKey: OYZZBRHSILKBDZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.32, ALogP 3.42, HBA 3, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CCc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIKey: WSVRWYNJPONDQC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.35, ALogP 3.68, HBA 3, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): CCOC(=O)c1cccc(B(O)O)c1
InChIKey: REHVCPNQQBDOJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 193.99
Compound (SMILES): N#Cc1cccc(B(O)O)c1
InChIKey: XDBHWPLGGBLUHH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 146.94
Compound (SMILES): COc1cccc(B(O)O)c1
InChIKey: NLLGFYPSWCMUIV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 151.96
Compound (SMILES): N#Cc1ccc(B(O)O)cc1
InChIKey: CEBAHYWORUOILU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 146.94
Compound (SMILES): OB(O)c1ccc(-c2ccccc2)cc1
InChIKey: XPEIJWZLPWNNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 198.03
Compound (SMILES): CCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: VONVJOGSLHAKOX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 248.17
Compound (SMILES): c1ccc2c3c(ccc2c1)CCCC3Nc1nc2ccccc2[nH]1
InChIKey: ZBIBQVJNOROCLB-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 313.4, ALogP 5.21, HBA 2, HBD 2, PSA 40.71, QED 0.53
Compound (SMILES): c1ccc(-c2ccc3c(c2)C(Nc2nc4ccccc4[nH]2)CCC3)cc1
InChIKey: MJSHLQQAWDKNCC-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.44, ALogP 5.72, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCC[C@@H]2Nc1nc2ccccc2[nH]1
InChIKey: XZIZUQSOFMLIIR-AWEZNQCLSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 263.34, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: CERLGXAGGNYXLC-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC
InChIKey: BEYOXOOPPQSKDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1ccccc1
InChIKey: LZRXPKDKRFTIGM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 252.32, ALogP 1.8, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C)o1
InChIKey: UCKLIUAJVINKBS-WDZFZDKYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 273.31, ALogP 3.62, HBA 4, HBD 1, PSA 55.23, QED 0.64
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccco1
InChIKey: JUGQKAPLLYUFNZ-POHAHGRESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 259.29, ALogP 3.31, HBA 4, HBD 1, PSA 55.23, QED 0.63
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)o1
InChIKey: BYYVTPCGYPACOV-YBEGLDIGSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.38, ALogP 4.98, HBA 4, HBD 1, PSA 55.23, QED 0.53
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cccs1
InChIKey: KNMBNRRKYXJRDI-POHAHGRESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 275.35, ALogP 3.78, HBA 4, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): O=C(/C=C/c1cn(C/C=C/c2ccccc2)nn1)NO
InChIKey: IILXTLMEJJIBSG-NUXDXBQRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 270.29, ALogP 1.51, HBA 5, HBD 2, PSA 80.04, QED 0.49
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(C)CC2)c1
InChIKey: WQAMGHLLODCQBL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.55, ALogP 3.89, HBA 4, HBD 0, PSA 24.94, QED 0.58
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCN(C)CC2)c1
InChIKey: LLXLPZBGURLCLX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.58, ALogP 4.28, HBA 4, HBD 0, PSA 24.94, QED 0.53
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCc3ccccc3C2)c1
InChIKey: WUPKYOOSVMVCQT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.52, ALogP 4.92, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCc3ccccc3C2)c1
InChIKey: APPBBNWLWVQQTF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.55, ALogP 5.31, HBA 3, HBD 0, PSA 21.7, QED 0.45
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCc3ccccc3C2)c1
InChIKey: OPXRSVLLXLRXFI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.58, ALogP 5.7, HBA 3, HBD 0, PSA 21.7, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: QHHCUPZYBPJZNN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 454.8, ALogP 7.44, HBA 2, HBD 0, PSA 17.82, QED 0.29
Compound (SMILES): Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
InChIKey: BAFKRPOFIYPKBQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.06, ALogP 6.67, HBA 4, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1
InChIKey: GDGHGXAILIZPNP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 398.39, ALogP 4.78, HBA 3, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): CCC(C)c1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIKey: ZCRZEYDIVWIVCV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.41, ALogP 4.63, HBA 3, HBD 3, PSA 86.99, QED 0.61
Compound (SMILES): COc1cc(OCP(=O)(O)O)cc(OC)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: XPRFBHXIZHHZHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 3296 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.38, ALogP 3.64, HBA 5, HBD 3, PSA 105.45, QED 0.59
Compound (SMILES): Cc1cc(OCCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: GZPZKAZISNKHLE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.41, ALogP 4.28, HBA 3, HBD 3, PSA 86.99, QED 0.63
Compound (SMILES): OB(O)c1ccccc1F
InChIKey: QCSLIRFWJPOENV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 139.92
Compound (SMILES): OB(O)c1ccc(F)nc1
InChIKey: OJBYZWHAPXIJID-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 140.91
Compound (SMILES): OB(O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: NTRGFVQIGQYKIL-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 224.07
Compound (SMILES): O=C(CCCC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)c1ncco1
InChIKey: NVXBUMRWDYXPSY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.51, ALogP 5.73, HBA 5, HBD 0, PSA 55.57, QED 0.43
Compound (SMILES): O=C(c1ncco1)C1CCN(Cc2cc3ccccc3s2)CC1
InChIKey: MJDJADPLQWCSOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.42, ALogP 3.98, HBA 5, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C)s1
InChIKey: FMGKNYBAXBJVEP-WDZFZDKYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 289.38, ALogP 4.09, HBA 4, HBD 1, PSA 42.09, QED 0.63
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)s1
InChIKey: JQUJCAMSFSJAHZ-GDNBJRDFSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.45, ALogP 5.45, HBA 4, HBD 1, PSA 42.09, QED 0.49
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc[nH]1
InChIKey: IHBDZZYNKNBGFE-POHAHGRESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.3, ALogP 3.05, HBA 3, HBD 2, PSA 57.88, QED 0.61
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ncc[nH]1
InChIKey: MPFGXCBILYZLOX-YVMONPNESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.29, ALogP 2.44, HBA 4, HBD 2, PSA 70.77, QED 0.61
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cccn1C
InChIKey: QDPJYQDDCHOLHI-XFFZJAGNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.33, ALogP 3.06, HBA 4, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccccc1
InChIKey: IISYHSXKUIQEMC-WQLSENKSSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.32, ALogP 3.72, HBA 3, HBD 1, PSA 42.09, QED 0.63
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(F)cc1
InChIKey: RNAOAKKAGKAYQB-GHXNOFRVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.31, ALogP 3.86, HBA 3, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-MAEOIBBWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: RBBSEEBITXSZAO-PEPAQOBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 400.57, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCc3ccccc3C2)c1
InChIKey: NEQJFIXEALLTIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 429.6, ALogP 6.09, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: FOYIKIOMXHXEQA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.58, ALogP 4.93, HBA 5, HBD 0, PSA 40.16, QED 0.44
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: BKBFXPYTVYLRLP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.6, ALogP 5.32, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: GXAYQOXIRCFABO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.63, ALogP 5.71, HBA 5, HBD 0, PSA 40.16, QED 0.31
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): C=CCN1C[C@H]2N(Cc3ccc(OC)cc3)C[C@@H]1CCC2(OC)OC
InChIKey: HHUBGBFIMJLLSD-PKOBYXMFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.47, ALogP 2.52, HBA 5, HBD 0, PSA 34.17, QED 0.56
Compound (SMILES): C=CCN1C[C@@H]2N(Cc3ccc(OC)cc3)C[C@H]1CCC2(OC)OC
InChIKey: HHUBGBFIMJLLSD-MJGOQNOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 346.47, ALogP 2.52, HBA 5, HBD 0, PSA 34.17, QED 0.56
Compound (SMILES): C=CCN1C[C@@H]2C(=O)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: LEUQJCVFQIUAOG-DOTOQJQBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.4, ALogP 2.1, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C=CCN1C[C@H]2C(=O)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: LEUQJCVFQIUAOG-WBVHZDCISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 300.4, ALogP 2.1, HBA 4, HBD 0, PSA 32.78, QED 0.78