lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: DBJYPFDFNHRDNQ-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 333.42, ALogP 4.06, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-RTWAWAEBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human wild type Mdm2 by NMR ligand-protein binary titration
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): COc1cccc2c3c(=O)n([C@@H]4C(C)(C)[C@@H]5CC[C@@]4(C)C5)ccc3n(CCN3CCOCC3)c12
InChIKey: QYOXVDHZVYJTMY-YPLOMLCWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity of compound against human cannabinoid receptor 1 in chinese hamster ovary cells by using radioligand CP-55940
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.62, ALogP 4.68, HBA 6, HBD 0, PSA 48.63, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3cc(-c4ccccc4F)no3)ccc21
InChIKey: QCYIKNZWXJIYAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.48, ALogP 6.18, HBA 4, HBD 1, PSA 60.06, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)co3)ccc21
InChIKey: QUFMLWDZQZQXLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.48, ALogP 6.18, HBA 4, HBD 1, PSA 60.06, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3cc(-c4ccccc4F)[nH]n3)ccc21
InChIKey: AINAOCGEWHJMQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 5.91, HBA 3, HBD 2, PSA 62.71, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-WKDCXCOVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-RPLLCQBOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-IGKIAQTJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cells membrane incubated for 90 mins
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O
InChIKey: OHSMGUZDDMBFSC-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(F)cccc2c1=O
InChIKey: AZZOZCBKBCEJEZ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc2c1=O
InChIKey: KBIRJUUJIOKTBK-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc2c1=O
InChIKey: NABWPXICBAZTPN-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(Cl)cccc2c1=O
InChIKey: BGWWNSJKCPTESJ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c1
InChIKey: GJRNUXBFTTXFHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 365.89, ALogP 6.4, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3ccccc3F)C2)c1
InChIKey: PXROHQYSCPVWBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.43, ALogP 5.89, HBA 3, HBD 1, PSA 32.59, QED 0.63
Compound (SMILES): CN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: KUTUYKMEQJYEPW-NVQXNPDNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 480.99, ALogP 5.08, HBA 5, HBD 3, PSA 82.03, QED 0.42
Compound (SMILES): O=C(O)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)ccc1Cl
InChIKey: BLAWJFJGVBTSJF-CYFREDJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.37, ALogP 5.66, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cc(F)cc1F
InChIKey: FQTJEZMOBVVNAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.33, ALogP 1.56, HBA 4, HBD 4, PSA 98.91, QED 0.66
Compound (SMILES): COc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
InChIKey: NPPBDFFMJNUJRY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.38, ALogP 1.29, HBA 5, HBD 4, PSA 108.14, QED 0.64
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1Cl
InChIKey: HPCOUXPDYAOAFD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.8, ALogP 1.94, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CC(CO)N2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: DLZUYPVVZJRYNX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.51, ALogP 2.79, HBA 5, HBD 3, PSA 86.82, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(CN3c4ccccc4C[C@H]3CO)c(CCNC(C)=O)c2c1
InChIKey: LAQHBBPRCOKTEM-KRWDZBQOSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 393.49, ALogP 2.78, HBA 4, HBD 3, PSA 77.59, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(CN3c4ccccc4CC3CO)c(CCNC(C)=O)c2c1
InChIKey: LAQHBBPRCOKTEM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 393.49, ALogP 2.78, HBA 4, HBD 3, PSA 77.59, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WEITVBLLGNOHNQ-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki = 8474 nM (pChEMBL 5.070000171661377)
Descriptors: MW 585.71, ALogP 1.45, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KRABRQBOUFODOG-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 1.8, HBA 6, HBD 4, PSA 145.07, QED 0.25
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JKMFJIMTIXQDHF-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 600.72, ALogP 2.27, HBA 7, HBD 4, PSA 151.06, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MUCJBMLSOAIPBH-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 628.77, ALogP 3.05, HBA 7, HBD 4, PSA 151.06, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: PZNSQIAIDOIARA-AMEOFWRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 1.7, HBA 6, HBD 5, PSA 144.99, QED 0.23
Compound (SMILES): COc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: VCYUGUJKIBPHHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.48, ALogP 2.84, HBA 8, HBD 1, PSA 107.59, QED 0.44
Compound (SMILES): Cc1csc(N)n1
InChIKey: OUQMXTJYCAJLGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 114.17, ALogP 1.03, HBA 3, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): CS(=O)(=O)N(c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)S(C)(=O)=O
InChIKey: BPGHJNHOHZMYDJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 cells expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.47, ALogP 0.76, HBA 9, HBD 0, PSA 123.71, QED 0.47
Compound (SMILES): Brc1ccc(OCCCCn2ccnc2)cc1
InChIKey: NXYDWSHWKLXSEW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: DYJBCVKMYPRGRR-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: HKMJCOCCPVLYPB-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): O=C(O)CCCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: RQLOSGIEXNOVDH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of human TMPK
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 395.25, ALogP 2.53, HBA 4, HBD 2, PSA 92.16, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: VIBOPLGOAIYGMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]NECA from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.44, ALogP 3.36, HBA 6, HBD 2, PSA 93.32, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)NCc4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: BZBPDOMOOAFDFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.46, ALogP 3.36, HBA 7, HBD 2, PSA 102.55, QED 0.44
Compound (SMILES): Brc1cccc(OCCCCn2ccnc2)c1
InChIKey: QWYZAVYFCGPMDM-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: RFZOKJQQTZLOBO-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: VTAMJLRZTZEHBO-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: IGIFNSQJPOGUFY-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: BZXPKSLKLWOLEJ-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): CC(C)OP(C)(=O)F
InChIKey: DYAHQFWOVKZOOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to Electric eel AChE
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 140.09, ALogP 2.2, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): c1cc(NC2CCNCC2)nc(-c2n[nH]c3ccccc23)c1
InChIKey: JIVKWFIJGHPRQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 293.37, ALogP 2.79, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: XKXGRRZAMDHVGR-CPCREDONSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 620.74, ALogP 4.24, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIKey: HZWNNIVRFLRAQW-CHQNGUEUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 606.71, ALogP 4.2, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)O)cc2)cc1
InChIKey: NRRCVYNRSGAPOK-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as LPA-induced intracellular calcium response
Measurement: EC50 > 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 332.38, ALogP 3.28, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CCOC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZKCCIZZQIDHSIW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: VDYXCGVNXROZOL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.63, ALogP 3.02, HBA 6, HBD 1, PSA 76.56, QED 0.47
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: SQEHFDDHHDUNCK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 528.65, ALogP 3.41, HBA 6, HBD 1, PSA 76.56, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: IDPINEYUDSPLGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.3, ALogP 4.83, HBA 4, HBD 3, PSA 79.62, QED 0.44
Compound (SMILES): COc1ccc(CCc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc1
InChIKey: DDJCWGVPCKUJIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.33, ALogP 4.84, HBA 5, HBD 3, PSA 88.85, QED 0.4
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3Cl)[nH]c2n1
InChIKey: ZFOINLDOMHQFOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 442.75, ALogP 5.48, HBA 4, HBD 3, PSA 79.62, QED 0.38
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3cccc4ccccc34)[nH]c2n1
InChIKey: QMVUXJFOCASEQU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 458.36, ALogP 5.98, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccc4ccccc4c3)[nH]c2n1
InChIKey: MPXBINGDRCKJQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 458.36, ALogP 5.98, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: SKDIMRRKRVTENP-YDFGWWAZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.26, ALogP 0.85, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: FTLRWRKPUWMOMS-WGDLNXRISA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 380.36, ALogP 2.51, HBA 4, HBD 4, PSA 132.8, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIKey: HZFPOTBCYPWQSH-QUMQEAAQSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.45, ALogP 4.43, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChIKey: CKFAWHBPSZAYLS-ZEQRLZLVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.67, ALogP 4.82, HBA 4, HBD 4, PSA 89.78, QED 0.32
Compound (SMILES): O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChIKey: VFFGYPZORQBRNM-UIOOFZCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.72, ALogP 5.6, HBA 4, HBD 4, PSA 89.78, QED 0.24
Compound (SMILES): COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: CLVNHGRETDEYIG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 572.66, ALogP 2.56, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): COC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: UYVXBQGHGSQVBW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C(C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: YVSNFTJWRKZTPD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 600.72, ALogP 3.34, HBA 8, HBD 1, PSA 102.86, QED 0.26
Compound (SMILES): CC(C)SC(=N)N
InChIKey: XSSNABKEYXKKMK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.4
Compound (SMILES): CCCSC(=N)N
InChIKey: JKHAGQZCIAFTOX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): N=C(N)SCc1ccccc1
InChIKey: GTRLQRHWPXEBLF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 166.25, ALogP 1.81, HBA 2, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CCSC(=N)Nc1ccccc1
InChIKey: LAXNJIWNBHHMDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 180.28, ALogP 2.79, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3)[nH]c2n1
InChIKey: ZCULMARKDXJUJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.28, ALogP 4.64, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3Cl)[nH]c2n1
InChIKey: ISXTVMIMVFTRIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc4ccccc4c3)[nH]c2n1
InChIKey: HLFVKVGHXYAKHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human tumor cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ISXFTRWXVQNDLR-OINPDUSQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 751.93, ALogP 3.13, HBA 7, HBD 7, PSA 212.74, QED 0.07
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MDSJFGVEBDSEPI-CYZUTBKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 808.04, ALogP 4.69, HBA 7, HBD 7, PSA 212.74, QED 0.05
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MHIFIDPWHSQGON-ZKZHZIGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 871.95, ALogP -1.47, HBA 12, HBD 11, PSA 305.97, QED 0.05
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccncc4)nc4ccccc4n3c2=O)cc1
InChIKey: OTBVDTOGBXZBSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]NECA from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccncc1
InChIKey: WUBKOFOYQBUNOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]NECA from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.38, ALogP 2.68, HBA 7, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-MXSMSXNCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): CC(Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1)c1ccccc1
InChIKey: WKBACBJIPAQRKE-OUKQBFOZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.55, ALogP 6.2, HBA 6, HBD 1, PSA 55.11, QED 0.35
Compound (SMILES): C(=C/c1c(-c2ccccc2)nc2sccn12)\c1ccnc(Nc2ccccc2)n1
InChIKey: BIZISPKHXAZMJW-VAWYXSNFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 5.77, HBA 6, HBD 1, PSA 55.11, QED 0.41
Compound (SMILES): CC(=O)Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: VZDFUZNYSXFDFV-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.43, ALogP 3.98, HBA 6, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: SPWBFAGJGSSFNS-MDZDMXLPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.51, ALogP 5.01, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Clc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: INHDZCYGOGPCBM-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.82, ALogP 4.68, HBA 5, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21
InChIKey: HMRUGQIFAQWKBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 4.64, HBA 6, HBD 1, PSA 77.63, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-SHQCIBLASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-SQHAQQRYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(Cl)cc2)cc1
InChIKey: FELJSCWNPQUGGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.5395 nM (pChEMBL 9.270000457763672)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(Cl)cc2)cc1
InChIKey: HQPSGFHKIRELML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2cccc(Cl)c2)cc1
InChIKey: FSGCXUHPVWVPFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.7998 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIKey: LVZLWERZHBFTMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 375.49, ALogP 5.52, HBA 2, HBD 1, PSA 49.93, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(O)cc2)cc1
InChIKey: PHPRYDLGOXSUBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 6.442 nM (pChEMBL 8.1899995803833)
Descriptors: MW 364.43, ALogP 3.85, HBA 3, HBD 3, PSA 96.18, QED 0.51
Compound (SMILES): C(=C/c1c(-c2ccccc2)nc2sccn12)\c1ccncn1
InChIKey: MRJKXXDKYLGLRQ-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR expressed in baculovirus-Sf21 system
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 304.38, ALogP 4.02, HBA 5, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: DBYVEERPFTUGSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 348.43, ALogP 4.15, HBA 2, HBD 2, PSA 75.95, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: YQFNXPINIXDIAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.5998 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.44, ALogP 4.91, HBA 2, HBD 1, PSA 49.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: JFRLRVQACQEDEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 5.152 nM (pChEMBL 8.289999961853027)
Descriptors: MW 366.42, ALogP 4.29, HBA 2, HBD 2, PSA 75.95, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(F)cc3c2-c2ccccc2)cc1
InChIKey: POMWEKQWFYLSLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.42, ALogP 4.29, HBA 2, HBD 2, PSA 75.95, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: GHGONOUWVRYFEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.3597 nM (pChEMBL 9.4399995803833)
Descriptors: MW 381.88, ALogP 5.56, HBA 2, HBD 1, PSA 49.93, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: ZSGGGXOVUUUNHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1.409 nM (pChEMBL 8.850000381469727)
Descriptors: MW 426.34, ALogP 5.67, HBA 2, HBD 1, PSA 49.93, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2cccc(Cl)c2)cc1
InChIKey: KLGAEMROZJNCFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3.133 nM (pChEMBL 8.5)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(F)cc3c2-c2ccccc2)cc1
InChIKey: HCIXODIQXMVZAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.43, ALogP 5.04, HBA 2, HBD 1, PSA 49.93, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIKey: YLZWWUMOLYNALY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.3698 nM (pChEMBL 9.430000305175781)
Descriptors: MW 426.34, ALogP 5.67, HBA 2, HBD 1, PSA 49.93, QED 0.46
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: ZXUOLRALFCWKSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.06918 nM (pChEMBL 10.15999984741211)
Descriptors: MW 362.45, ALogP 4.46, HBA 2, HBD 2, PSA 75.95, QED 0.56
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: SVICXEVBBOHCKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.08995 nM (pChEMBL 10.050000190734863)
Descriptors: MW 361.47, ALogP 5.21, HBA 2, HBD 1, PSA 49.93, QED 0.54
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIKey: HFEZALVFEKQOLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1.459 nM (pChEMBL 8.84000015258789)
Descriptors: MW 376.48, ALogP 4.77, HBA 2, HBD 2, PSA 75.95, QED 0.54
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: QJXSTPCPFJGXDQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 390.46, ALogP 4.33, HBA 3, HBD 2, PSA 79.03, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c2c1
InChIKey: VFTJNWIPDOVECS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.2799 nM (pChEMBL 9.550000190734863)
Descriptors: MW 361.47, ALogP 5.21, HBA 2, HBD 1, PSA 49.93, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: QQNWTSVELIVSMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzymatic fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 365.43, ALogP 5.04, HBA 2, HBD 1, PSA 49.93, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: XWERMGCIBLPASA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 145.88 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.88, ALogP 5.56, HBA 2, HBD 1, PSA 49.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIKey: OZKGCBBELCSUAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 8.356 nM (pChEMBL 8.079999923706055)
Descriptors: MW 427.32, ALogP 4.91, HBA 2, HBD 2, PSA 75.95, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)NO
InChIKey: RMPMGGGCHRCWIU-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 0.56, HBA 4, HBD 5, PSA 119.56, QED 0.35
Compound (SMILES): CCCCCCCCCCCCOCCOCCOCCOCCO
InChIKey: WPMWEFXCIYCJSA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.55, ALogP 3.97, HBA 5, HBD 1, PSA 57.15, QED 0.3
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: PKPZITUQXLANSE-AEBMIEDASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 397.38, ALogP -4.6, HBA 11, HBD 7, PSA 187.4, QED 0.23