lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)cc1
InChIKey: CFFQXSKNVOXHTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.65, ALogP 5.22, HBA 7, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: HNMPUPYMXKWLFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 321.38, ALogP 2.92, HBA 4, HBD 0, PSA 45.14, QED 0.87
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(O)ccc21
InChIKey: WVCUFSLRUAOKQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 55530 nM (pChEMBL 4.25)
Descriptors: MW 231.25, ALogP 1.04, HBA 4, HBD 1, PSA 56.14, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: ZKNIQABVXKHRSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 43910 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.39, ALogP 2.23, HBA 5, HBD 1, PSA 74.24, QED 0.86
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: RMZRMSKMLCFSBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.47, ALogP 3.4, HBA 5, HBD 1, PSA 74.24, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)c1
InChIKey: XGVQBQUDJBASND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 52220 nM (pChEMBL 4.28000020980835)
Descriptors: MW 380.4, ALogP 2.96, HBA 6, HBD 1, PSA 83.47, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)cc1
InChIKey: GQKSVFIRHIIXHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 392.46, ALogP 4.07, HBA 5, HBD 1, PSA 74.24, QED 0.85
Compound (SMILES): CN1CCCN2Cc3cc(OCc4ccccc4)ccc3N=C12
InChIKey: QXURMWHUVFTMOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 4172 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.4, ALogP 3.4, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: SYONFHJXDJMXOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 316.41, ALogP 2.71, HBA 5, HBD 1, PSA 57.17, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: QPNRBRHJXWGYRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.49, ALogP 3.88, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: UDULYXFKIFOLFG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 502.49, ALogP 4.24, HBA 4, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCCC3)C21
InChIKey: LWDJYEJRZVMWMH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIKey: RDLSULOPTIRHKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.36, ALogP 2.32, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCCC1
InChIKey: CQXHKVAZLJKFTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.39, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCC(O)C1
InChIKey: CMXMFMTUSBCGOU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.39, ALogP 2.67, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QZYMRJVVDVLWFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.47, ALogP 4.87, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C3C(N4CCCC4)CCCC32)cc1
InChIKey: QBCJXEWVKYBDNG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 516.51, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)C2CCCC(N3CCCC3)C21
InChIKey: QBDNZJPBHCOONA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)C2CCCC(N3CCCC3)C21
InChIKey: BXXLIKZKZZPALA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 476.45, ALogP 3.99, HBA 4, HBD 1, PSA 55.47, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: CPAFHNAQSDUSBQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.47, ALogP 4.91, HBA 3, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: GYDBFCZWDBDGQW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 516.47, ALogP 3.88, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: WYIGAGMGNRKYEG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VEGAAHPOHDZSNL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 3335 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.43, ALogP 4, HBA 3, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: BEWAPTMRQKYOSC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QBPJJWQYSRZQSP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 1775 nM (pChEMBL 5.75)
Descriptors: MW 468.43, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VTGDXEOYAHUUHD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 496.44, ALogP 3.16, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: UCUBPXJOIVMFGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 512.43, ALogP 2.13, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-NOLJZWGESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-INWMFGNUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-UNEWFSDZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-QRTARXTBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): CC(C)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: PFGBBCQUFOGHGT-QKCSRTOESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 336.46, ALogP 2.74, HBA 5, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3CCc3ccccc3)c2s1
InChIKey: TXOCLBKURYXNCG-SUMDDJOVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 398.53, ALogP 3.72, HBA 5, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3c3ccccc3)c2s1
InChIKey: IAEPLCQQQMHCHK-UNEWFSDZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.47, ALogP 3.25, HBA 5, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): Cc1ccccc1[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: JMWPNBKHGFORBT-KYJSFNMBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OPOCRJLNNIBIIH-KYJSFNMBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NIWPZKYAFLVDMU-KYJSFNMBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): CCc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: ORLPGYDVWSWYGK-SUMDDJOVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.53, ALogP 3.82, HBA 5, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: CDDUMSDWPMBQGF-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: SPZVYNXXPJLBRR-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: WNDBXZVUUVHVNV-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 386.52, ALogP 3.36, HBA 5, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): CCCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OXZWTDWFMODERJ-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 386.52, ALogP 3.5, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): CCCCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: FUOWDZYYVJJPIW-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.52, ALogP 3.34, HBA 6, HBD 4, PSA 94.58, QED 0.39
Compound (SMILES): CCCCOc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OMKRQXYKQXMQEL-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 402.52, ALogP 3.34, HBA 6, HBD 4, PSA 94.58, QED 0.39
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 138.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)Nc2ccccc2)c1
InChIKey: IDSXYABJGCZJJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 701.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.64, ALogP 7.65, HBA 3, HBD 2, PSA 58.56, QED 0.25
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NN(C)C)c1
InChIKey: DOUCVXLMZKRXNQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as reduction in [14C] anandamide hydrolysis by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.61, ALogP 5.61, HBA 4, HBD 2, PSA 61.8, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NN2CCCCC2)c1
InChIKey: GPHOKHCFDSGUDR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as reduction in [14C] anandamide hydrolysis by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.68, ALogP 6.53, HBA 4, HBD 2, PSA 61.8, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-UKRRQHHQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-HOCLYGCPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-GDBMZVCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: JLXFCNWPMMNUMM-RHSMWYFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.94, ALogP 4.12, HBA 6, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by ADP-Glo kinase assay
Measurement: IC50 = 3096 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): N=C(Nc1cccc(COC[C@@H](CN)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: KEUPBLDQGUHFOB-HSZRJFAPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 519.7, ALogP 5.75, HBA 7, HBD 5, PSA 116.24, QED 0.12
Compound (SMILES): N=C(Nc1cccc(COC[C@H](CN)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: KEUPBLDQGUHFOB-QHCPKHFHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 519.7, ALogP 5.75, HBA 7, HBD 5, PSA 116.24, QED 0.12
Compound (SMILES): N=C(Nc1cccc(COC[C@@H]2C[C@@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-LOSJGSFVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(COC[C@H]2C[C@@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-JWQCQUIFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(COC[C@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-RPBOFIJWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-DQEYMECFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): N=C(Nc1cccc(O[C@H]2CN[C@H](COCc3cccc(F)c3)C2)c1)c1cccs1
InChIKey: POPRLCURNFTBSQ-PZJWPPBQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.53, ALogP 4.65, HBA 5, HBD 3, PSA 66.37, QED 0.36
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3c(C)n(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIKey: UUVDAWSNWMUOLR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.55, ALogP 5.07, HBA 6, HBD 2, PSA 106.22, QED 0.35
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)c(C)c34)cc2)c1C
InChIKey: BBSQELVBWDFXFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.55, ALogP 5.07, HBA 6, HBD 2, PSA 106.22, QED 0.35
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4cc(C)c(C)cc34)cc2)c1C
InChIKey: YLVBIMOMDGQUJH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 472.55, ALogP 5.07, HBA 6, HBD 2, PSA 106.22, QED 0.35
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)OC)c4ccc(C)cc34)cc2)c1C
InChIKey: YKLPWYMECXBZAX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 472.55, ALogP 4.85, HBA 7, HBD 1, PSA 95.22, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)C)c4cc(C)c(C)cc34)cc2)c1C
InChIKey: VUMJXVLBMLBKSZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.62, ALogP 5.08, HBA 6, HBD 1, PSA 89.23, QED 0.34
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(C)cc34)cc2)c1C.Cl
InChIKey: ONBHKLHUYQXFHE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 554.7, ALogP 4.76, HBA 7, HBD 1, PSA 92.47, QED 0.32
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C.Cl
InChIKey: DZMXUEOBHHOQQD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 540.67, ALogP 4.45, HBA 7, HBD 1, PSA 92.47, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Cl)c2c1C(=O)CC(C)(C)C2
InChIKey: MXIFDEWABPGBOL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.22, ALogP 4.64, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: IXQVTUGHVSDDBK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.12, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: FBBHGPDDCYKEJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 367.67, ALogP 4.75, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1
InChIKey: NQJOKWLIXAPJRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 347.26, ALogP 4.41, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZHIVKEAQDLRABF-FZFNOLFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 472.71, ALogP 6.19, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: UEVINHQDOKZMCM-PCLIKHOPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.53, ALogP 3.03, HBA 9, HBD 2, PSA 94.7, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: WWNUJJQXWCKCJX-LPYMAVHISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.45, ALogP 3.34, HBA 8, HBD 2, PSA 91.46, QED 0.4
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1
InChIKey: WHRLSFGQEUBSBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermostatically controlled PCR-type thermal block and then heated at a typical ramp-rate of 1 °C./min for all experiments. Fluorescence was measured by continuous illumination with UV light (Hamamatsu LC6) supplied via fiber optic and filtered through a band-pass filter (380-400 nm; >6 OD cutoff). Fluorescence emission of the entire 384-well plate was detected by measuring light intensity using a CCD camera (Sensys, Roper Scientific) filtered to detect 500±25 nm, resulting in simultaneous and independent readings of all 384 wells. Images were collected at each temperature, and the sum of the pixel intensity in a given area of the assay plate was recorded versus temperature. Reference wells contained RORγt without compounds, and the assay conditions were as follows: 0.065 mg/mL RORγt, 60 μM 1,8-ANS, 100 mM Hepes, pH 7.0, 10 mM NaCl, 2.5 mM GSH, 0.002% Tween-20. Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high concentration of 10 mM over 12 columns within a series (column 12 is a reference well containing DMSO, no compound). The compounds were robotically dispensed directly into assay plates (1×=46 nL) using a Hummingbird capillary liquid handling instrument (Digilab). Following compound dispense, protein and dye in buffer was added to achieve the final assay volume of 3 μL, followed by 1 μL of silicone oil.
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 590.57, ALogP 5.19, HBA 9, HBD 1, PSA 129.23, QED 0.28
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4CCN(C2=O)[C@@H]13
InChIKey: LTQINICYLGNLHN-IMDACWRGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.46, ALogP 2.79, HBA 4, HBD 1, PSA 71.63, QED 0.83
Compound (SMILES): CC[C@H]1C[C@H]2CN3Cn4c(c(COC)c5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: OTMISWKUNNTVAS-YOTMJQBJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 398.5, ALogP 3.3, HBA 6, HBD 0, PSA 52.93, QED 0.72
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: NVVDQMVGALBDGE-YEEBJNCVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.45, ALogP 3.26, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(OC)cc34)cc2)c1C
InChIKey: OVKRIGAQMIPFNF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.67, ALogP 4.15, HBA 8, HBD 1, PSA 101.7, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: WLWPYBSPKCILMB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.09, ALogP 4.8, HBA 7, HBD 1, PSA 92.47, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(F)c(Cl)cc34)cc2)c1C
InChIKey: RTIVTQKATKGTKF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 579.08, ALogP 4.94, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(Br)cc34)cc2)c1C
InChIKey: SGYFUQRGLJGWCD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 619.56, ALogP 5.22, HBA 7, HBD 1, PSA 92.47, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C(F)(F)F)cc34)cc2)c1C
InChIKey: VHLIJHNUMGWBJU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 594.64, ALogP 5.16, HBA 7, HBD 1, PSA 92.47, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(Cl)cc34)cc2)c1C
InChIKey: BXJRGWPXDMUJRE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 575.11, ALogP 5.11, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: OWLZQCCDGDPNOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 605.14, ALogP 4.81, HBA 8, HBD 1, PSA 101.7, QED 0.25
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCO)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: UFBGGGOMAUFVAW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 591.11, ALogP 4.16, HBA 8, HBD 2, PSA 112.7, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(=O)N(C)C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: LTWFESYJBOYMLB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 632.16, ALogP 4.26, HBA 8, HBD 1, PSA 112.78, QED 0.26
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5cc(C)on5)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: BFYCPGWDAOWTSD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 642.16, ALogP 5.66, HBA 9, HBD 1, PSA 118.5, QED 0.2
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: QFIIXHNSRPKHPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 630.15, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(O)CC(C)(C)C2
InChIKey: POYRFSUTMLLSAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.14, ALogP 4.71, HBA 3, HBD 1, PSA 38.05, QED 0.73
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1F
InChIKey: TUMNPBPSVJSXSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.52, ALogP 2.85, HBA 9, HBD 1, PSA 123.61, QED 0.68
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1F
InChIKey: IYPWBHJICBZOMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.51, ALogP 2.9, HBA 9, HBD 0, PSA 120.81, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CC[C@H](CCc2ccccc2)CC1
InChIKey: UZYBZAKATAOVCG-IVHGUIJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 5.16, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CC[C@@H](CCc2ccccc2)CC1
InChIKey: UZYBZAKATAOVCG-OKDASEJXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.53, ALogP 5.16, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OS(N)(=O)=O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: MENMEXOXMYADPY-SUXCAEKLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 565.82, ALogP 5.52, HBA 6, HBD 2, PSA 115.92, QED 0.34
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZFHYOSPBLYPCBO-SUXCAEKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 21270 nM (pChEMBL 4.670000076293945)
Descriptors: MW 565.82, ALogP 5.52, HBA 6, HBD 2, PSA 115.92, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]c1=O
InChIKey: TYZNQCNJYPBIKM-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.82, ALogP 3.52, HBA 6, HBD 2, PSA 87.96, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: UCWKAKPLVUTIMU-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.48, ALogP 3.11, HBA 9, HBD 2, PSA 100.69, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: HGSCZPFYZGNCLI-PCLIKHOPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.51, ALogP 4.27, HBA 8, HBD 2, PSA 91.46, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: SGWFIJSYEOLUGL-MFKUBSTISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.5, ALogP 2.69, HBA 9, HBD 3, PSA 103.49, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2c(/C=N/Nc3nc4ccccc4nc3O)c(C)nn2-c2ccccc2)CC1
InChIKey: GFECJSAJCVJBKE-WGOQTCKBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.54, ALogP 2.94, HBA 9, HBD 2, PSA 111.77, QED 0.34
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NC(=O)NCCCc2ccccc2)CC1.Cl
InChIKey: JNGFPKZZBXTCME-QRIJWHNFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 379.55, ALogP 4.32, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CN1CCc2cc(N)c(O)cc2C(c2ccccc2)C1
InChIKey: QZMSOIXRJNNDHS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): CN1CCc2cc(O)ccc2C(c2ccccc2)C1
InChIKey: YQRZJWYKYUBPKB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 253.35, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(O)c(N)cc2C(c2ccccc2)C1
InChIKey: CRJSRJODHRMHOZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62