lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 cells co-expressing mammalian Galphai2 and Gbeta1gamma2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) assessed as increase in beta-arrestin recruitment
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Inhibition of UR-DEBa242 binding to mouse recombinant NLuc/GPCR-fused H4R expressed in HEK293T cells measured after 30 mins by furimazine substrate based BRET assay
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes co-expressing RGS19 measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human recombinant H4R stably expressed in human SK-N-MC cell homogenates
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human recombinant H4R stably expressed in human SK-N-MC cell membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human recombinant H4R expressed in HEK293T cell homogenates
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of UR-DEBa176 from human recombinant H4R expressed in HEK293T-SF-His6-CRE-Luc cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes co-expressing RGS19
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of UR-DEBa176 from mouse recombinant H4R expressed in HEK293T-SF-His6-CRE-Luc cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2ccccc2)CC1
InChIKey: RYTSCGHNWLMVDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 338.5, ALogP 4.23, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: FDXZUGDSBYONEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 364.45, ALogP 2.28, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cc(F)cc(F)c3)n2C)n(C)c1=O
InChIKey: HXJOOEBRESDTBW-SNAWJCMRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 332.31, ALogP 1.42, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(CC)CCN(C)C)cc1
InChIKey: MDHKYXCZLYWXMY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.56, ALogP 4.14, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2nc1[N+](=O)[O-]
InChIKey: GDBMNBXUUXVCIS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibition of the specific binding of [3H]Gly to N-methyl-D-aspartate glutamate receptor 1 in rat whole brain membranes except cerebellum
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.13, ALogP 0.25, HBA 9, HBD 2, PSA 165.41, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: QDNOMSXKUKXOBE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 504.44, ALogP 0.73, HBA 10, HBD 7, PSA 239.56, QED 0.14
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: VCBIJDSOKBQUKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 5.297 nM (pChEMBL 8.279999732971191)
Descriptors: MW 255.32, ALogP 1.99, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): Brc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: FCKKUEPMSPRIAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 277.17, ALogP 3.31, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccc(OC)c(OC)c3)[nH]c2n(CCC)c1=O
InChIKey: SZJKQJGKAMVBNH-CSKARUKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 398.46, ALogP 2.89, HBA 7, HBD 1, PSA 91.14, QED 0.63
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of GGTase1 (unknown origin) expressed in mouse NIH-3T3 cells transfected with k-Ras4B assessed as decrease in geranylgeranylation of k-Ras4B after 24 hrs by chemoluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): COc1ccccc1N1C(=O)C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O
InChIKey: LWIKTGSKAFPMNH-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.45, ALogP 3.39, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QKMLZRRUSQKQLB-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 525.87, ALogP 5.05, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): O=C1C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: RXBBADNPSHEPGM-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.43, ALogP 3.11, HBA 7, HBD 0, PSA 99.21, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3cc(F)cc(F)c3)[nH]c2n(C)c1=O
InChIKey: ZMTWSSFYFUCPKU-ONEGZZNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 318.28, ALogP 1.41, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1OC)C1COc2cccc(OC)c2C1
InChIKey: CZSCSNOFEQMOLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.56, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: HIVDFHSZNYCJQH-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 253.3, ALogP 2.23, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: ZLLDSRTXPHYVLX-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibition of Folyl-polyglutamate synthase from mouse liver
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 476.48, ALogP -0.34, HBA 11, HBD 6, PSA 236.4, QED 0.22
Compound (SMILES): CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: AHHHNGSCPKOKHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.57, ALogP 3.74, HBA 6, HBD 0, PSA 68.31, QED 0.43
Compound (SMILES): CCCN(C1COc2cccc(OC)c2C1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: FWPOIWGFXYLOEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 402.47, ALogP 2.47, HBA 6, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): CCCN(CCCCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: JYCRWHDGIJVTAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 470.65, ALogP 4.98, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: AQJSRAHLXWDLEG-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 338.41, ALogP 2.88, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCc2ccccc2)c2ccccc2-c2ccccc21)OCCCC
InChIKey: QUJVBURQXTVXND-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.68, ALogP 8.27, HBA 4, HBD 1, PSA 64.63, QED 0.14
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCCC)c2ccccc2-c2ccccc21)OCCCC
InChIKey: PXZOSHHYHIKUDS-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.63, ALogP 7.48, HBA 4, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: RIHSPMCETPPJAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 234.3, ALogP 1.21, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COC(=O)c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: ITMSGLVTHCULLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 19.41 nM (pChEMBL 7.710000038146973)
Descriptors: MW 270.33, ALogP 2.67, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C#N)c2C1
InChIKey: LDGNEHVXBOCTNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 256.39, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): COc1cccc2c1CC(NCCc1ccccc1)CC2
InChIKey: JGLIFBVPJNHPLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 281.4, ALogP 3.38, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(S(C)(=O)=O)cc23)CC1
InChIKey: RFUBUCQFRGUIHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 187.93 nM (pChEMBL 6.730000019073486)
Descriptors: MW 290.39, ALogP 2.29, HBA 3, HBD 1, PSA 53.17, QED 0.92
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): OCC(c1ccccc1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: LJJAIBPYVXEBMX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.56, ALogP 4.14, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): O=C(NCC(F)(F)F)C1(CCCCP(=O)(OCCc2ccccn2)OCCc2ccccn2)c2ccccc2-c2ccccc21
InChIKey: RIJIOJMILCRIFY-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 637.64, ALogP 7.3, HBA 6, HBD 1, PSA 90.41, QED 0.11
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(C/N=C(\S)Nc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: CATUUQBMWCCZKB-IPTSQBRKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX binding from vanilloid receptor
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 644.79, ALogP 5.36, HBA 8, HBD 4, PSA 118.84, QED 0.1
Compound (SMILES): Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1
InChIKey: VWFCHDSQECPREK-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: HCMV antiviral assay: Antiviral assays for HCMV DNA were carried out by DNA hybridization as reported by Dankner, W. M., Scholl, D., Stanat, S. C., Martin, M., Souke, R. L. and Spector, S. A., J. Virol. Methods 21:293-298, 1990. Briefly, subconfluent MRC-5 cells in 24-well culture dishes were pretreated for 24 h with various concentrations of drug in Eagle s minimum essential medium (E-MEM) containing 2% FBS and antibiotics. The medium was removed and HCMV strains added aba dilution that will result in a 3-4+ cytopathic effect (CPE) in the no-drug wells in 5 days. The virus was absorbed for 1′ h at 37° C., aspirated and replaced with the drug dilutions. After 5 days of incubation HCMV DNA was quantified in triplicate by nucleic acid hybridization using a CMV Antiviral Susceptibility Test Kit from Diagnostic Hybrids, Inc. (Athens, Ohio). The medium was removed and cells lysed according to the manufacturer s instructions. After absorption of the lysate, the Hybriwix filters were hybridized overnight at 60° C. The Hybriwix were washed for 30 min at 73° C. and counted in a gamma counter. The results are expressed as EC50 (the 50% inhibitory concentration).
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.19, ALogP -1.66, HBA 7, HBD 4, PSA 147.9, QED 0.45
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccccn3)CC2)C(=O)C1
InChIKey: PHKFBTWWCFDEFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.49, ALogP 2.16, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: AGKVXTQIBHAKGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.57, ALogP 3.81, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): COc1ccccc1OCC(O)CN(C)C
InChIKey: JCBLRDPGCRUQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 225.29, ALogP 1, HBA 4, HBD 1, PSA 41.93, QED 0.78
Compound (SMILES): CN(C)CC(O)COc1ccccc1O
InChIKey: NSKLDYGWUJHWQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 211.26, ALogP 0.69, HBA 4, HBD 2, PSA 52.93, QED 0.75
Compound (SMILES): Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)NC(CCCNC(=O)c4ccccc4)C(=O)O)cc3)cnc2n1
InChIKey: NULPOTRBARNPPW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 557.57, ALogP 1.14, HBA 10, HBD 5, PSA 219.41, QED 0.12
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(O)c2C1
InChIKey: HBFXFWLLNWZUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.5, ALogP 3.48, HBA 5, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): O=C(CBr)Nc1cccc(Cn2c3c(c4ccccc42)C[C@@]2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: HDUSMYFDADSZOJ-FWJDJVLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 640.58, ALogP 5.43, HBA 6, HBD 3, PSA 86.96, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(F)c3)n2C)n(C)c1=O
InChIKey: NJDDSFZTUVZKJE-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.32, ALogP 1.28, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)C[C@@H]2O
InChIKey: JKXQVOVVTTUXHT-QLQJRFMMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.85, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c(-c5ncccn5)c5n(c34)CCCC5)CC2)cc1
InChIKey: XIKLXZWNLSQCAS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.57, ALogP 3.59, HBA 7, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)no1
InChIKey: TVIMLLXCVONVMK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.56, ALogP 3.49, HBA 8, HBD 0, PSA 76.11, QED 0.47
Compound (SMILES): COC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: OKYABJMUNNWPDJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 419.53, ALogP 2.92, HBA 7, HBD 0, PSA 63.49, QED 0.59
Compound (SMILES): COc1ccc2nc(O)c(O)nc2n1
InChIKey: KFZAIAVEVDRGCG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.16, ALogP 0.44, HBA 6, HBD 2, PSA 88.36, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2nc1-n1ccnc1
InChIKey: OCEDPPPKQBHDND-UHFFFAOYSA-N
Target: Glutamate receptor-interacting protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97879
Assay: Inhibition of AMPA binding to Rattus norvegicus (rat) whole brain AMPA receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.2, ALogP 0.53, HBA 9, HBD 2, PSA 140.09, QED 0.51
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1
InChIKey: VLXHBDQPEQIUPU-BMRADRMJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.5, ALogP 5.55, HBA 2, HBD 1, PSA 46.17, QED 0.32
Compound (SMILES): COc1ccc2c(=O)c3c(C)nn(-c4ccccc4)c3oc2c1
InChIKey: NZPPCFULNIIZIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): c1ccc(CCCNC2CCc3cccc(OCc4ccccc4)c3C2)cc1
InChIKey: MQCWBUREANIKNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.52, ALogP 5.35, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1CC(=O)O[C@H]1CO
InChIKey: ZAAPYHDKFLKBSV-IRXDYDNUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 342.48, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): N#Cc1c2n(c3c(SCc4ccc(Cl)cc4)ncnc13)CCCCC2
InChIKey: UARYNWRIVAFKLK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 368.89, ALogP 4.98, HBA 5, HBD 0, PSA 54.5, QED 0.48
Compound (SMILES): N#Cc1c2n(c3c(NS(=O)(=O)Cc4ccccc4)ncnc13)CCCC2
InChIKey: KFQUMKPKLQOAFG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.43, ALogP 2.58, HBA 6, HBD 1, PSA 100.67, QED 0.76
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)OC3O)CC2
InChIKey: PQRDWKDEWVPKGS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 490.42, ALogP 2.53, HBA 10, HBD 5, PSA 170.82, QED 0.25
Compound (SMILES): c1cc(N2CCN(CC3CC3)CC2)c2occc2c1
InChIKey: QNQBPFKLNPYXFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 256.35, ALogP 2.96, HBA 3, HBD 0, PSA 19.62, QED 0.84
Compound (SMILES): Cn1c(=O)c2nc(/C(F)=C/c3ccccc3)[nH]c2n(C)c1=O
InChIKey: PDWGCTGTLWUZGQ-NTMALXAHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.29, ALogP 1.43, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3cccc(O)c3)[nH]c2n(C)c1=O
InChIKey: KJFNSXZKMUMUBN-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 298.3, ALogP 0.84, HBA 6, HBD 2, PSA 92.91, QED 0.73
Compound (SMILES): CCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: JSKHWHIBSRDAQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 244.34, ALogP 2.96, HBA 3, HBD 0, PSA 19.62, QED 0.83
Compound (SMILES): COc1cccc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: ASGOXEPBGOCVQW-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 312.33, ALogP 1.14, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): CC(=O)NCCCC(NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: OOUJWMTVVBEFKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 495.5, ALogP -0.15, HBA 10, HBD 5, PSA 219.41, QED 0.17
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: NYQPLPNEESYGNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory concentration against human dihydrofolate reductase(DHFR)
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 573.57, ALogP 1.29, HBA 11, HBD 7, PSA 248.43, QED 0.12
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3cccc(F)c3)[nH]c2n(C)c1=O
InChIKey: ZXCUPOSLXDZUNY-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 300.29, ALogP 1.27, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): c1cc(N2CCN(C3CCCCC3)CC2)c2occc2c1
InChIKey: FECNEVFWLTWBMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.4, ALogP 3.89, HBA 3, HBD 0, PSA 19.62, QED 0.83
Compound (SMILES): CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GEHNITYCZUHDRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 248.33, ALogP 1.6, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: QXAWSSWYWHHUAE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 495.71, ALogP 5.68, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)sc1C
InChIKey: QRCGJSMPOQYGMN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 472.66, ALogP 4.87, HBA 7, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): CC(C)CN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O
InChIKey: RWCVLZIBZTWEBQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 272.35, ALogP 1.94, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): CCCCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O
InChIKey: KPTBBDJCFJAIDL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 314.43, ALogP 3.26, HBA 3, HBD 1, PSA 63.4, QED 0.48
Compound (SMILES): COc1ccc(CN2C(=O)C3CC(c4ccc(N)cc4)(C3)C2=O)cc1
InChIKey: BAWVIQDXAVWARG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.39, ALogP 2.49, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: DIKMWUBVYMCSJH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.39, ALogP -0.05, HBA 10, HBD 7, PSA 239.56, QED 0.2
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZZHKHRXDQLQSFW-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCC2
InChIKey: FMKRSOMSQRDCJI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin)
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.54, ALogP 3.49, HBA 6, HBD 1, PSA 76.77, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2c3n(c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc24)CCCC3)c1OC
InChIKey: DQBOLYOAFHZWDL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 590.68, ALogP 4.36, HBA 8, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): C=CC=O
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 56.06, ALogP 0.37, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): CC(CN)c1c[nH]c2ccc(O)cc12
InChIKey: RPGDCRNUJYFGLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 190.25, ALogP 1.94, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCCCCCCCN)cc3)[nH]c2n(CCC)c1=O
InChIKey: IFPRUJIUGZOANU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.66, ALogP 3.17, HBA 8, HBD 3, PSA 137.03, QED 0.25
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: RHKCGUUZAFYOTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.48, ALogP 1.84, HBA 7, HBD 1, PSA 102.22, QED 0.61
Compound (SMILES): COc1cccc2c1CC(N(C)Cc1ccccc1)CC2
InChIKey: UWRXNHHEFGGYOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 281.4, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)O)c2C1
InChIKey: ZMAPYOVSTJPKMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 275.39, ALogP 3.36, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1O
InChIKey: BBJZNOAPOPJECG-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.38, ALogP 0.86, HBA 9, HBD 1, PSA 100.51, QED 0.73
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): CN(C)CCc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: IQIJKZDKEPJSMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 258.36, ALogP 2.61, HBA 3, HBD 0, PSA 17.4, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YEHNDLQWKSUNTD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 517.58, ALogP 4.06, HBA 7, HBD 1, PSA 79.18, QED 0.42
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)C5CCCCC5)n4C)c3Cl)c2n1
InChIKey: VYYSWHWZVWPBKK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 578.54, ALogP 7.74, HBA 5, HBD 0, PSA 64.43, QED 0.2
Compound (SMILES): Nc1ccc(C23CC(C2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIKey: QQMGXUVJMQNZGE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.39, ALogP 2.62, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): CC(C)CC(S)C(=O)O
InChIKey: VOKMUKPTVFXIMU-UHFFFAOYSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Inhibition of arginylaminopeptidase (aminopeptidase B)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 148.23, ALogP 1.42, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): N[C@H](CCS)CCC(=O)O
InChIKey: DFPUJJXWKDCNBL-YFKPBYRVSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4N=C=S)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JCQWJWBJYMMVMR-KZRDDEGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OXVIDGHUFWUYCY-KZRDDEGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): COc1ccc(/C=C/c2ccccc2C(=O)NC(C=O)Cc2ccccc2)cc1OC
InChIKey: BUWSNTLOUSDRAJ-WYMLVPIESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.49, ALogP 4.41, HBA 4, HBD 1, PSA 64.63, QED 0.42