lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: CVPIODMUJGOHDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 303.37, ALogP 0.5, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1
InChIKey: AUWLUCGWNSMPSW-MWTISXFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.61, ALogP 4.79, HBA 5, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1
InChIKey: BWYBHULDGDXZAO-AUXVOCDASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 454.58, ALogP 4.52, HBA 5, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: ZIGPGWVBSBYKAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.61, ALogP 4.83, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DUNVJMUDRYGZSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.02, ALogP 4.72, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1OC1CCOCC1)C(=O)CC2
InChIKey: UMLFTPSNVFTJRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 1.74, HBA 5, HBD 1, PSA 81.7, QED 0.91
Compound (SMILES): CCn1cnc2cc3c(N4CCN(/C(S)=N\Cc5ccccc5)CC4)ncnc3cc21
InChIKey: RBLRKFMYMTVDTI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 431.57, ALogP 3.61, HBA 6, HBD 1, PSA 62.44, QED 0.3
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ATZXVDFURGHGDC-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 564.71, ALogP 2.1, HBA 5, HBD 5, PSA 157.48, QED 0.13
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccccc1C(F)(F)F)C3
InChIKey: QIOOWTWBRUIBKP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIKey: JIZLXLHASQJXJD-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-AZDHXYLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccco1)C3
InChIKey: SGZPGIWGYCHZFH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.43, ALogP 2.96, HBA 6, HBD 2, PSA 99.61, QED 0.7
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YQQRSYVPRXZCOF-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.59, ALogP 0.49, HBA 5, HBD 5, PSA 157.48, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)NO)C(C)(C)C
InChIKey: DNFCKYUQJJTPGW-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(Sc2ccccn2)O1
InChIKey: VWMIKRRBVKACCN-KHTMAQAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.65, ALogP 5.39, HBA 6, HBD 1, PSA 68.65, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: UHDVIHZGYVYYEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.6, ALogP 4.08, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(Cc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PTVMHGRZRNZSJJ-SRURARDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 786.68, ALogP 9.92, HBA 5, HBD 0, PSA 54.37, QED 0.09
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QRKKPEATNBJFKO-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 682.53, ALogP 8.06, HBA 5, HBD 0, PSA 54.37, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2=S)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RUTVZVYLDRQCPL-MLYMZAKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 712.63, ALogP 9.25, HBA 5, HBD 0, PSA 37.3, QED 0.1
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccccc4)CC3)ncnc2cc1C
InChIKey: YTYDANXWBYHKER-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.54, ALogP 3.55, HBA 5, HBD 1, PSA 53.85, QED 0.41
Compound (SMILES): CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC
InChIKey: SWGWXWKAZGNYQO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.6, ALogP 5.57, HBA 7, HBD 1, PSA 89.05, QED 0.33
Compound (SMILES): CO[C@H](C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIKey: OXDKISGMYBJXJC-VOQZNFBZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 532.67, ALogP 0.68, HBA 6, HBD 4, PSA 169.21, QED 0.18
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCOCc1ccccc1)[C@H](OCc1ccc2nc(C)nc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: YJPYNLASIFTSPY-ZSQFBXSQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.7, ALogP 2.92, HBA 9, HBD 5, PSA 172, QED 0.11
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)NO)C(C)(C)C
InChIKey: QKZJSMFYXFCVSP-AYOQOUSVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 525.63, ALogP 0.27, HBA 7, HBD 6, PSA 182.8, QED 0.19
Compound (SMILES): N[C@@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-PQDNFBNRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCC1OCC2(CCN(C)CC2)O1
InChIKey: VGEBJUNXAXJOTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 185.27, ALogP 1.23, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CC(CNC(=O)c1ccco1)C3
InChIKey: XFNOYNVDQOQPCY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.41, ALogP 2.57, HBA 6, HBD 2, PSA 99.61, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: SOGQZNAXWCUUCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.46, ALogP 1.43, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NO)C(C)(C)C
InChIKey: AFDRRXUDFSXQFE-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.65, ALogP 1.93, HBA 6, HBD 5, PSA 153.7, QED 0.24
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCCC2CO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SDIARYHLHLQDHS-AETRBLLXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 698.58, ALogP 8.04, HBA 6, HBD 1, PSA 57.53, QED 0.14
Compound (SMILES): NP(N)(=O)NC(=O)c1ccc(F)cc1
InChIKey: QWZFVMCWPLMLTL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 217.14, ALogP 0.58, HBA 2, HBD 3, PSA 98.21, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@]1(CCO)COC(=O)C1
InChIKey: FEPNQNVZHJMHEN-QFIPXVFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20] phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 384.56, ALogP 4.94, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): Cn1cccc1CC/N=C(\S)Nc1nccs1
InChIKey: QWAJHAQEJKTIBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.4, ALogP 2.42, HBA 4, HBD 2, PSA 42.21, QED 0.51
Compound (SMILES): S=C(NCCc1ccncc1)Nc1nccs1
InChIKey: RBUMOGNHQFQUSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.38, ALogP 2.07, HBA 4, HBD 2, PSA 49.84, QED 0.83
Compound (SMILES): CC(C)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)NCC(=O)O
InChIKey: ZBJFZQCFEJKRRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP 0.65, HBA 5, HBD 5, PSA 150.95, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: KTPQCLNOFMRFDQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: HZGPHYSGAOMNPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 411.46, ALogP 1.14, HBA 6, HBD 6, PSA 162.31, QED 0.18
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3770 nM (pChEMBL 5.423999786376953)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccccc2)C(=O)O)cc1
InChIKey: XLMNAJDPYXDADN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.46, ALogP 1.73, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: RALUAQCUICRVFY-NPJRDEIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.42, ALogP 2.37, HBA 10, HBD 4, PSA 181.1, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCC1CCCC(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)C1
InChIKey: YESNFWRNMLAXJB-VGENTYGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 516.55, ALogP 3.06, HBA 8, HBD 6, PSA 186.7, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: AVBKDDMBXOWRIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.43, ALogP 0.45, HBA 5, HBD 5, PSA 150.53, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: MDENDLKFAFTBOF-LSTHTHJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NKFYFKVMXRDNEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 531.58, ALogP 5.46, HBA 4, HBD 0, PSA 43.86, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZUADVYNSAVMKLJ-CUICDERCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 859.04, ALogP -0.93, HBA 10, HBD 13, PSA 347.14, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@@H]1CCC(=O)O1
InChIKey: BEHAKHOFPZFCNZ-ROUUACIJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20] phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCC(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: JDVVNXKPGXETDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CCC(CCN1CCN(c3ccccc3)CC1)=C2
InChIKey: HTCBQRGEAMMAAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): S=C(NCCc1ccco1)Nc1nccs1
InChIKey: HSLMRTQANDUJDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 253.35, ALogP 2.27, HBA 4, HBD 2, PSA 50.09, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: JMRYQFOYVAUPPK-ACFHMISVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.37, ALogP 2.35, HBA 8, HBD 4, PSA 162.64, QED 0.46
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2n1)C(=O)NO)C(C)(C)C
InChIKey: NOJJACCRGJNXQC-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.6, ALogP 2.14, HBA 6, HBD 5, PSA 132.45, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: ZCMZZNFJNSIGCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 509.65, ALogP 4.86, HBA 5, HBD 0, PSA 53.09, QED 0.23
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3c(C)ccn3C)cc1)N2
InChIKey: HBQKMASEGGGNBY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 352.48, ALogP 3.79, HBA 4, HBD 1, PSA 43.26, QED 0.85
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SXQSGPCTXZOSBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3Cc3ccccc3)cc1)N2
InChIKey: IIVLONMULFPENV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 414.55, ALogP 4.99, HBA 4, HBD 1, PSA 43.26, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Oc1ccc(S(C)(=O)=O)cc1)C(=O)CC2
InChIKey: HGISIIZYLGEQSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.38, HBA 6, HBD 1, PSA 106.61, QED 0.83
Compound (SMILES): CSc1ccc(Oc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1
InChIKey: WFXOLKCDEJXUNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 3.7, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: MWAPBQYCPZKRIB-VNIJRHKQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 489.49, ALogP 1.24, HBA 9, HBD 5, PSA 181.15, QED 0.23
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: VHTJFANFSJSTEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CC(Cc1ccccc1)/N=C(\S)Nc1nccs1
InChIKey: BSLJBYSFDQMQLX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.42, ALogP 3.47, HBA 3, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): S=C(NCCCc1ccccc1)Nc1nccs1
InChIKey: AYXFDRTXLUHLOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.42, ALogP 3.06, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: LTAJUBMRIAMNSU-JFMUQQRKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 518.57, ALogP 3.6, HBA 8, HBD 6, PSA 186.7, QED 0.1
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: KELGROZXKWYKRA-ZEELXFFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 580.51, ALogP 2.46, HBA 12, HBD 4, PSA 250.98, QED 0.09
Compound (SMILES): COc1cccc2c1CCC(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: YSEIEOUPJDUMFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc3c(ccn3CC)c1)N2
InChIKey: GISYFXUTONSXNR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 326.44, ALogP 3.45, HBA 4, HBD 1, PSA 43.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: OEAQKLHDOJQQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.46, ALogP -1.08, HBA 7, HBD 7, PSA 225.55, QED 0.13
Compound (SMILES): NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIKey: DMDYTFDRSYGVPY-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 545.67, ALogP -0.09, HBA 6, HBD 5, PSA 203.07, QED 0.13
Compound (SMILES): Cc1cccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)c1
InChIKey: OIPKATZJPXZANW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.65, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1OC1CCCCC1)C(=O)CC2
InChIKey: WMOXGDVEJALKKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.41, ALogP 2.9, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccccc1F)C(=O)CC2
InChIKey: GKVLYFYIOGZGMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.42, ALogP 3.48, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIKey: JTCBZWXCQOLSNN-BVYCBKJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.61, ALogP 1.87, HBA 7, HBD 4, PSA 138.76, QED 0.29
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3cccn3Cc3ccccc3)cc2)CC2CCC1N2C
InChIKey: YGZPJJNFDCTKHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 428.58, ALogP 5.33, HBA 4, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3CC)cc1)N2
InChIKey: TUTFNCHCPZEQJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.48, ALogP 3.96, HBA 4, HBD 1, PSA 43.26, QED 0.83
Compound (SMILES): CCCCCCCCC#CCOCc1ccc(CCC(=O)O)cc1
InChIKey: URWDKAZJBGFGQK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.47, ALogP 4.97, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CCCCCCC#CCOCc1ccc(CCC(=O)O)cc1
InChIKey: VOKXMCGODZOKPU-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.41, ALogP 4.19, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: LYBBNJPLEUKQHO-BHIFYINESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 470.61, ALogP 2.74, HBA 5, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cc(Br)c(O)c(OC)c2)cc(Br)c1O
InChIKey: MLVVVAQFZDHHMO-ZEELXFFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 648.31, ALogP 4.17, HBA 8, HBD 4, PSA 164.7, QED 0.16
Compound (SMILES): Cn1ncc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc21
InChIKey: YMPLJTQXVDRIBX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.48, ALogP 3.51, HBA 7, HBD 1, PSA 88.41, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1)Nc1nccs1
InChIKey: UMRYTJAWZACPDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.32, ALogP 2.51, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CC(C/N=C(\S)Nc1nccs1)c1ccccc1
InChIKey: NQIQJPRBRMXGMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 277.42, ALogP 3.64, HBA 3, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIKey: VLSJGDUOMYWSIU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.78, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): COc1ccc(OC)c(C(=O)NCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: CLHNMTROPPBBIR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 399.49, ALogP 2.26, HBA 6, HBD 1, PSA 63.27, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: LLQAFRKQJAOAMO-ZRKWYAOLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.5, ALogP 2.57, HBA 8, HBD 6, PSA 186.7, QED 0.2
Compound (SMILES): CCc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1
InChIKey: KROTWTCKGRAKRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.49, ALogP 3.9, HBA 4, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCCCSC)C(=O)NO)C(C)(C)C
InChIKey: IJOIQQOSGYLGFI-QLFBSQMISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.6, ALogP 1.14, HBA 6, HBD 5, PSA 119.56, QED 0.18
Compound (SMILES): COC(=O)CCCCC(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: YRJGLJDPRBCDQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 527.4, ALogP 5.45, HBA 8, HBD 0, PSA 97.36, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1)C(=O)CC2
InChIKey: RKELTGFGNOTWPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.42, ALogP 3.48, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2
InChIKey: XGXOSJSGDNPEEF-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Affinity Biochemical interaction: (radioligand binding assay, inhibition of [3H]cAMP or [3H]cGMP cleavage) EUB0002534a PDE4A
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.44, ALogP 2.16, HBA 5, HBD 2, PSA 100.68, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: BEVXZSSVZCPHEU-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 420.55, ALogP 1.59, HBA 5, HBD 5, PSA 119.56, QED 0.29
Compound (SMILES): Oc1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)cc1
InChIKey: UAUYJJLEWDLTLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.26, ALogP 3.49, HBA 3, HBD 3, PSA 57.51, QED 0.45
Compound (SMILES): C1=C(c2ccsc2)C2CCN1CC2
InChIKey: TYGNZZAKNRSQMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 191.3, ALogP 2.81, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: DJQJEICJRBFEOV-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 471.6, ALogP 2.14, HBA 6, HBD 5, PSA 132.45, QED 0.27
Compound (SMILES): COc1ccccc1Sc1cc2c(cc1NS(C)(=O)=O)CCC2=O
InChIKey: RLRNWCQXTMORPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.35, HBA 5, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: LGNJLNMJHWXSGQ-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.45, ALogP 1.69, HBA 8, HBD 4, PSA 169.12, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIKey: VBOBOVYYRHVGSJ-NJDSBKIZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.16, ALogP 3.88, HBA 8, HBD 4, PSA 162.64, QED 0.33
Compound (SMILES): Cc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1
InChIKey: AVVPCNMYPYKBKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.46, ALogP 3.65, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CCCCCCCCCCCCC#CCOCc1ccc(CCC(=O)O)cc1
InChIKey: BUUHYIKUIFHMAK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 386.58, ALogP 6.53, HBA 2, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CCCCCCCCCCC#CCOCc1ccc(CCC(=O)O)cc1
InChIKey: RYRHYCDBTFUGMI-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.52, ALogP 5.75, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): C1=C(c2cc3ccccc3s2)C2CCN1CC2
InChIKey: SFSDXYWNODMHCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 241.36, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCCC1)C(C)(C)C
InChIKey: YHQYCXXDVJZMED-QLFBSQMISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 384.52, ALogP 0.9, HBA 5, HBD 4, PSA 110.77, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1
InChIKey: ROUOARWIXRCSQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 4.64, HBA 4, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): CC(C)c1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1
InChIKey: HNCXIINJFVYAGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 4.46, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: IHBNUZUTLCCGGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 465.55, ALogP 4.02, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: WLTQYNKWRRSAGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.99, ALogP 4.68, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NO)C(C)(C)C
InChIKey: VUYQZDVGRNXFIP-VHDGCEQUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 476.62, ALogP 0.84, HBA 7, HBD 5, PSA 153.7, QED 0.25
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)c2)cc1)C(=O)O
InChIKey: LMKKIEZOWSKCSP-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha (hPPARalpha)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CCC1(CCCC=C(c2cc(Cl)c(OC)c(CO)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1
InChIKey: MQIGSPAARROQKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 511.44, ALogP 5.75, HBA 6, HBD 2, PSA 77.38, QED 0.37
Compound (SMILES): C1=C(c2csc3ccccc23)C2CCN1CC2
InChIKey: WTWPGUIYLXNGRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 241.36, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: DQIVXEWXTMECEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.41, ALogP 6.16, HBA 7, HBD 0, PSA 88.13, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](Sc1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: NSRKIPODZNWSLP-BRWVUGGUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.58, ALogP 2.59, HBA 5, HBD 4, PSA 107.53, QED 0.28