lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 1454.3 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NZCULBURCGAPSF-OQCQIIONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1
InChIKey: PVNKTEVKLYEYIV-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1
InChIKey: GCGKFTIWTCUWFE-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc2)cc1
InChIKey: QKTKVWVTCUXPTC-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2O)cc1
InChIKey: KEEMRUCUPOLBSP-FQEVSTJZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 555.48, ALogP 4.26, HBA 7, HBD 4, PSA 119.33, QED 0.25
Compound (SMILES): CCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: CXNUSEYMNGPVLV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 423.38, ALogP 3.83, HBA 4, HBD 4, PSA 137.18, QED 0.26
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1Cc2ccccc2C1
InChIKey: OGAUNANMKAMDND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 453.63, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIKey: PMNCKMIDVRPAGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.61, ALogP 5.03, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIKey: OMGFHJJVBNGXBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 407.56, ALogP 3.92, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIKey: XAAGODSBJUUWCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 437.65, ALogP 4.68, HBA 4, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: WHJJMNMZCPAJAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.5, ALogP 3.25, HBA 4, HBD 1, PSA 86.37, QED 0.5
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(CCO)CC1
InChIKey: YFCCLSCQHDEBCS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.46, ALogP 1.26, HBA 5, HBD 2, PSA 89.53, QED 0.68
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CCO)CC1
InChIKey: IRTDHQQMWQZRMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.45, ALogP 1.4, HBA 5, HBD 2, PSA 89.53, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: IYCYPHAKLKOFJH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.43, ALogP 1.9, HBA 4, HBD 1, PSA 69.3, QED 0.77
Compound (SMILES): CCSCc1ccccc1OC(=O)NC
InChIKey: HEZNVIYQEUHLNI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 225.31, ALogP 2.66, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): N=C(N)Nc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: WNJKNADHWJKYGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.3, ALogP 2.6, HBA 3, HBD 3, PSA 87.68, QED 0.49
Compound (SMILES): CN1CCN(c2cc(C34CC5CC(CC(C5)C3)C4)nc(N)n2)CC1
InChIKey: YJPZFJVOZGZAIA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 327.48, ALogP 2.28, HBA 5, HBD 1, PSA 58.28, QED 0.9
Compound (SMILES): CN1CCN(c2cc(Cl)nc(N)n2)CC1
InChIKey: NIQPQNNFLHVTLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 227.7, ALogP 0.46, HBA 5, HBD 1, PSA 58.28, QED 0.71
Compound (SMILES): CN1CCN(c2cc(I)nc(N)n2)CC1
InChIKey: ZACGHOSDLJKGHU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 319.15, ALogP 0.42, HBA 5, HBD 1, PSA 58.28, QED 0.6
Compound (SMILES): CN1CCN(c2cc(O)nc(N)n2)CC1
InChIKey: QLCJOXZPNHPFTJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 209.25, ALogP -0.48, HBA 6, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): COc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: VDDOXGRJCNNUMV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 223.28, ALogP -0.18, HBA 6, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CN1CCN(c2cc(N)nc(N)n2)CC1
InChIKey: RBHNSRTVBDSNLG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 208.27, ALogP -0.61, HBA 6, HBD 2, PSA 84.3, QED 0.64
Compound (SMILES): CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: ZZGIYIUKTWQYCW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 222.3, ALogP -0.15, HBA 6, HBD 2, PSA 70.31, QED 0.73
Compound (SMILES): CN1CCN(c2cc(N(C)C)nc(N)n2)CC1
InChIKey: XDZWHHLMPCEUIV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 236.32, ALogP -0.12, HBA 6, HBD 1, PSA 61.52, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn(CC(F)(F)F)nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)cc1
InChIKey: FQPUDYNBZIXFER-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 530.52, ALogP 4.21, HBA 6, HBD 1, PSA 104.85, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn(CC(F)(F)F)nc2[C@@H]2CCC(Cl)(Cl)C[C@H]2C(=O)NC2(C#N)CC2)cc1
InChIKey: DSHIORGRZXPVSN-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 563.43, ALogP 4.75, HBA 6, HBD 1, PSA 104.85, QED 0.51
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): CNc1noc2c(-c3ccc4c(C(C)C)nncc4c3)c(C)ccc12
InChIKey: YMBFUJAHKNUKLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 332.41, ALogP 4.91, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): Cc1ccc2c(N)noc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: HLWJGXQCGMRQQG-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 375.43, ALogP 3.55, HBA 7, HBD 1, PSA 90.3, QED 0.57
Compound (SMILES): CNc1noc2c(-c3ccc4c(OC(C)C)nncc4c3)c(C)ccc12
InChIKey: XYVMIKBYRGFIJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 348.41, ALogP 4.58, HBA 6, HBD 1, PSA 73.07, QED 0.58
Compound (SMILES): CC(=O)Nc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: UCBHJGKWEAXEKC-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.47, ALogP 3.93, HBA 7, HBD 1, PSA 93.38, QED 0.54
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(Cl)ccc12
InChIKey: FPNJQEAHFJNZFI-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 409.88, ALogP 4.36, HBA 7, HBD 1, PSA 76.31, QED 0.54
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1
InChIKey: LYPFDBRUNKHDGX-LWQDQPMZSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 680.76, ALogP 9.76, HBA 6, HBD 6, PSA 138.28, QED 0.11
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: DICFMPCEXYENLE-OGHVSZAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 486.69, ALogP 5.39, HBA 4, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PGOYMURMZNDHNS-JZLUYQONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): C[C@@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LQETVSULLNKTKF-YSKPPUCTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc2O)cc1
InChIKey: UBCBFEAFQFSNMP-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 555.48, ALogP 4.26, HBA 7, HBD 4, PSA 119.33, QED 0.26
Compound (SMILES): COc1ccccc1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: JNCGODQBUQDLHH-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 553.51, ALogP 4.86, HBA 6, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): COc1cccc(CN(CCc2ccc(Cl)c(Cl)c2)C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)c1OC
InChIKey: ASWHUVJSQCWYNI-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 583.53, ALogP 4.87, HBA 7, HBD 2, PSA 97.33, QED 0.28
Compound (SMILES): COc1cccc(OC)c1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: AVDMPADQZCWZGT-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 583.53, ALogP 4.87, HBA 7, HBD 2, PSA 97.33, QED 0.28
Compound (SMILES): CCCCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: QQFXMPQFWVHIMP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.44, ALogP 4.61, HBA 4, HBD 4, PSA 137.18, QED 0.21
Compound (SMILES): CCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: ZCVGKIMKEYSBKN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.28, ALogP 1.15, HBA 3, HBD 3, PSA 121.77, QED 0.35
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1
InChIKey: QTEYPAXEBVFYCM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.75, ALogP 3.42, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): COc1ccccc1NC(=S)NCc1ccco1
InChIKey: QWSMHDHCWJOETE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.33, ALogP 2.77, HBA 3, HBD 2, PSA 46.43, QED 0.83
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCc2ccccc2C1
InChIKey: LZWDVLLURPUKQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 467.66, ALogP 5.62, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIKey: QDZRLBZZELBOIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.64, ALogP 5.08, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIKey: FHJHQELIOHZJNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.59, ALogP 3.96, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIKey: HHJZLMLSFAAFSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.62, ALogP 4.41, HBA 4, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: IVWVPBNVKQKJHI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.42, ALogP 2.04, HBA 4, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: HMHYTYGWEUHDKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.45, ALogP 2.43, HBA 4, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: UEZOKVANUGXRIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.48, ALogP 2.82, HBA 4, HBD 1, PSA 69.3, QED 0.7
Compound (SMILES): CCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: PIWSGZSNZZQFIY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.5, ALogP 3.21, HBA 4, HBD 1, PSA 69.3, QED 0.66
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIKey: DXGLGDHPHMLXJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): c1ccc2nc3c(nc2c1)c1ccccc1n3CCN1CCOCC1
InChIKey: MFVLXWUDVQMAHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 332.41, ALogP 3.07, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): CCN(CC)c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: BWEFMDLNLUWTEB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 264.38, ALogP 0.66, HBA 6, HBD 1, PSA 61.52, QED 0.86
Compound (SMILES): CN1CCN(c2cc(N3CCCC3)nc(N)n2)CC1
InChIKey: YSAYBGMJMWXFOR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 262.36, ALogP 0.41, HBA 6, HBD 1, PSA 61.52, QED 0.83
Compound (SMILES): CN1CCN(c2cc(N3CCC(N(C)C)C3)nc(N)n2)CC1
InChIKey: QNEUGFAEDVZIGW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.43, ALogP -0.05, HBA 7, HBD 1, PSA 64.76, QED 0.84
Compound (SMILES): CN1CCN(c2cc(N3CCCCC3)nc(N)n2)CC1
InChIKey: INGFFZLZQUJWBO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 276.39, ALogP 0.8, HBA 6, HBD 1, PSA 61.52, QED 0.86
Compound (SMILES): CN1CCN(c2cc(N3CCOCC3)nc(N)n2)CC1
InChIKey: GSDRMHBYGSMULI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 278.36, ALogP -0.35, HBA 7, HBD 1, PSA 70.75, QED 0.79
Compound (SMILES): CN1CCN(c2cc(N3CCN(C)CC3)nc(N)n2)CC1
InChIKey: NOADUJROGLQQHL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 291.4, ALogP -0.44, HBA 7, HBD 1, PSA 64.76, QED 0.79
Compound (SMILES): CN1CCN(c2cc(Nc3ccccc3)nc(N)n2)CC1
InChIKey: KLPLLDNFWGIAJW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 284.37, ALogP 1.55, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: OYOJPGJCPOXGEB-QBAAMSOUSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1541.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: LZIFLRQJFWVNPC-NBGMAUTBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 1568.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XWQVQFBTSBCKLI-FKXNDIMNSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1-2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 2518.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: AJXONGJARXYRDO-YVNDNENWSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.43, ALogP -3.16, HBA 8, HBD 8, PSA 245.45, QED 0.13
Compound (SMILES): CNc1noc2c(-c3ccc4c(NC(C)C)nncc4c3)c(C)ccc12
InChIKey: ZWPJNBTUVZEJGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.42, ALogP 4.61, HBA 6, HBD 2, PSA 75.87, QED 0.56
Compound (SMILES): CC[C@H](C)Nc1nncc2cc(-c3c(C)ccc4c(NC)noc34)ccc12
InChIKey: LIQUKCBVEIEJGE-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 361.45, ALogP 5, HBA 6, HBD 2, PSA 75.87, QED 0.52
Compound (SMILES): CC(C)Nc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(Cl)ccc12
InChIKey: FLEVSYIGMCAFBK-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 437.93, ALogP 5.14, HBA 7, HBD 1, PSA 76.31, QED 0.47
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@H]5C)nncc4c3)c(C)ccc12
InChIKey: RXQPWAXTLUQACC-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 389.46, ALogP 4.01, HBA 7, HBD 1, PSA 76.31, QED 0.57
Compound (SMILES): Cc1ccc2c(N)n[nH]c2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: YSFCMBCJEASLSU-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.45, ALogP 3.29, HBA 6, HBD 2, PSA 92.95, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3)nncc2c1
InChIKey: LQXUFIFTFVOCHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.46, ALogP 5.16, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1
InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.49, ALogP 5.47, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)cncc2c1
InChIKey: DKHCMNUPWHVUKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 360.46, ALogP 4.89, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: DEDWFQACIHPQHF-BDVNFPICSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 248.19, ALogP -0.91, HBA 7, HBD 1, PSA 109.16, QED 0.51
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: JNKRLLOIKZMSCK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 463.03, ALogP 6.15, HBA 7, HBD 2, PSA 76.14, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1.[Na+].[Na+]
InChIKey: WBLMPLZMAAFBGA-UHFFFAOYSA-L
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 814.85, ALogP 5.14, HBA 11, HBD 8, PSA 282.67, QED 0.08
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIKey: MHCWKRNSIGITDV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 742.74, ALogP 6.05, HBA 9, HBD 8, PSA 248.53, QED 0.08
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIKey: HAPZARYPJGAYFL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 710.75, ALogP 6.64, HBA 7, HBD 6, PSA 208.07, QED 0.09
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(-n4cnnn4)c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(-n4cnnn4)c3)cc2c1
InChIKey: PMSVUNCVEHPURI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 790.8, ALogP 4.6, HBA 15, HBD 6, PSA 261.13, QED 0.11
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(-n4cnnn4)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(-n4cnnn4)c3)cc2c1
InChIKey: MGOKCQQDJREPSG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 758.81, ALogP 5.19, HBA 13, HBD 4, PSA 220.67, QED 0.14
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)[O-])cc3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)[O-])cc3)cc2c1.[Na+].[Na+]
InChIKey: YNHBLVPDZSUKMJ-UHFFFAOYSA-L
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 782.86, ALogP 5.73, HBA 9, HBD 6, PSA 242.21, QED 0.09
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1
InChIKey: HKKAUBGBWODUOE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 742.74, ALogP 6.05, HBA 9, HBD 8, PSA 248.53, QED 0.08
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1
InChIKey: RHGUJIIOUPOUOF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 710.75, ALogP 6.64, HBA 7, HBD 6, PSA 208.07, QED 0.09
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2c1
InChIKey: ZXMLAUIJSKCGPN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 811.63, ALogP 7.35, HBA 9, HBD 8, PSA 248.53, QED 0.07
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2c1
InChIKey: ALVMKVCSVIBRAY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 779.64, ALogP 7.94, HBA 7, HBD 6, PSA 208.07, QED 0.08
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(O)c(C(=O)O)c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(O)c(C(=O)O)c3)cc2c1
InChIKey: ZSRYJKQIDHBWDM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 774.74, ALogP 5.46, HBA 11, HBD 10, PSA 288.99, QED 0.08
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(O)c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(O)c(C(=O)O)c3)cc2c1
InChIKey: PBFMJGXKKDPAAX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 742.74, ALogP 6.05, HBA 9, HBD 8, PSA 248.53, QED 0.08
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])c(C(=O)O)c3)cc2c1
InChIKey: KGENZBUPAFWAPL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 800.74, ALogP 6.45, HBA 11, HBD 6, PSA 294.35, QED 0.06
Compound (SMILES): O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1.[Na+].[Na+]
InChIKey: AUDXOZDAGMICDL-UHFFFAOYSA-L
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 851.75, ALogP 7.04, HBA 9, HBD 6, PSA 242.21, QED 0.08
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc3ccc(N4CCN(c5ccc6ccc(S(=O)(=O)Nc7ccc(Cl)c(C(=O)O)c7)cc6c5)C4=O)cc3c2)ccc1Cl
InChIKey: WNWOCDXBUISIGV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 805.67, ALogP 7.74, HBA 7, HBD 4, PSA 190.49, QED 0.11
Compound (SMILES): CN(c1cccc(S(=O)(=O)[O-])c1)S(=O)(=O)c1ccc2ccc(NC(=O)Nc3ccc4ccc(S(=O)(=O)N(C)c5cccc(S(=O)(=O)[O-])c5)cc4c3)cc2c1.[Na+].[Na+]
InChIKey: SOHNDRMPSYAPIF-UHFFFAOYSA-L
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 810.91, ALogP 5.78, HBA 9, HBD 4, PSA 224.63, QED 0.12
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
InChIKey: TUOYZAJHBIXONX-CGSJAQJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc3c2OCO3)cc1
InChIKey: OPOQTEQJKGQYHV-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.49, ALogP 4.58, HBA 7, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2Cl)cc1
InChIKey: HWASIWRDDYUNPA-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 557.93, ALogP 5.5, HBA 5, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2Br)cc1
InChIKey: NLRCUXNAQCWULJ-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 602.38, ALogP 5.61, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2F)cc1
InChIKey: REAHNDOSRQJMDW-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.47, ALogP 4.99, HBA 5, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)cc1Cl)(Cc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: HOUGVWVFZPBNCB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 27540 nM (pChEMBL 4.559999942779541)
Descriptors: MW 494.03, ALogP 5.14, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCOCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIKey: BRLQYFVZAZKHIB-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 HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 346.88, ALogP 3.46, HBA 4, HBD 2, PSA 51.75, QED 0.53
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccccc1
InChIKey: LQFAQQWXFSOOQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 441.62, ALogP 5.35, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIKey: LFCSRKWDQRKALF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.6, ALogP 4.81, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIKey: NBHVDHJFXJDAKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.55, ALogP 3.69, HBA 4, HBD 1, PSA 44.81, QED 0.62