lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
InChIKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)cc2)c1=O
InChIKey: JQFZHFFIHFBVEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.47, ALogP 2.06, HBA 8, HBD 3, PSA 145.23, QED 0.35
Compound (SMILES): Nc1nc(N)c2c(/C=C/c3ccccc3)cccc2n1
InChIKey: YPIDSPOROIRHIL-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 262.32, ALogP 2.96, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnc(N(C)C)c1
InChIKey: AEUDTQVWCOHZBQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.41, ALogP 2.84, HBA 7, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnc(C(F)(F)F)c1
InChIKey: DPCVHBNVZHAFBU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.34, ALogP 3.79, HBA 6, HBD 2, PSA 84.92, QED 0.73
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WOVRTBFSWOVRST-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.43, ALogP 1.47, HBA 4, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: VKRKIYOVIZQICA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.63, ALogP 4.85, HBA 7, HBD 1, PSA 107.36, QED 0.29
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JURUDOAGUPKVFW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 531.63, ALogP 4.93, HBA 6, HBD 2, PSA 118.36, QED 0.3
Compound (SMILES): Cc1nc2ccc(Br)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: BRKWIMBSEICBCU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 438.33, ALogP 4.11, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)cc2)cc1
InChIKey: NEWUKDSOGFUGDE-CUPIEXAXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 621.78, ALogP 3.59, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): CN(C)CCCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: HAZMQKHDVTUCEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.34, ALogP 4.28, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): CN(C)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RMBTVBFZJFUISC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.29, ALogP 3.5, HBA 6, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: VQDCOMSLMASLMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.49, ALogP 2.25, HBA 8, HBD 3, PSA 145.23, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1C(=O)NC(=O)[C@@H]1Cc1ccc(Br)cc1
InChIKey: SJRJXOQQVRWRHA-FWEHEUNISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 636.55, ALogP 2.85, HBA 6, HBD 4, PSA 140.73, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2cccc(N)c2)c1)C(N)=O
InChIKey: QSSRCISVYCPJDP-YRCZKMHPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 622.77, ALogP 2.86, HBA 7, HBD 6, PSA 172.46, QED 0.11
Compound (SMILES): c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YPUGLZQRXQQCSX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.39, ALogP 3, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: HFYFOFMVURXVSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: WBGYUVVZVWPMCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.31, ALogP 3.89, HBA 6, HBD 2, PSA 65.97, QED 0.59
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnnc1
InChIKey: OJMGRQBFCCRQMF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 285.33, ALogP 2.17, HBA 7, HBD 2, PSA 97.81, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O
InChIKey: KIJVXDJZFILBNC-UFYCRDLUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.51, ALogP 1.27, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Clc1cccc2c1CN1CCCCCC1=N2
InChIKey: OMWVNMMKKOBHLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): c1ccc2c(c1)CN1CCCCCCC1=N2
InChIKey: GCTYUVIIPGRTHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 214.31, ALogP 3.5, HBA 2, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): c1ccc2c(c1)CN1CCCCC1=N2
InChIKey: PZRHMLTUOQZGFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 186.26, ALogP 2.72, HBA 2, HBD 0, PSA 15.6, QED 0.61
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-GYZIEVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VYTSZGCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-YTFADBMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): COc1ccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)C(C)=O)cc1
InChIKey: RIZNUGBEWDWVDN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibitory activity against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N[C@@H]1C
InChIKey: XRZVDYBGNZHQFO-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 9182 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.29, ALogP 3.47, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: ZCVDEBWDINFSGJ-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P induced contraction of rabbit vena ceva (RVC) tissue expressing Tachykinin receptor 1
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): CN1CCN(NCCCNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1
InChIKey: QZUOQDCANBALJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.41, ALogP 3.08, HBA 8, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): OCCN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: HESSFGACSQOVPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.34, ALogP 2.23, HBA 8, HBD 4, PSA 106.43, QED 0.38
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: LPVIDWMPLXDLLH-BZSNNMDCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.43, ALogP 0.44, HBA 5, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: OYTARQUBYJLZTG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.46, ALogP 3.61, HBA 7, HBD 1, PSA 98.72, QED 0.48
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: WXXSTUYYASQAAH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.93, ALogP 4.36, HBA 8, HBD 0, PSA 87.72, QED 0.37
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: QHGCZFKPRKSRFB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.49, ALogP 3.7, HBA 8, HBD 0, PSA 87.72, QED 0.41
Compound (SMILES): CC1(C)CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: MIKIBEZVSOANRK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 282.26, ALogP 3.66, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): C[C@H]1CC[C@H]2Nc3cc4nc(O)cc(C(F)(F)F)c4cc3[C@H]2C1
InChIKey: RYBPKDLLHPBKEV-IGJMFERPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: VGAAIQMKJKFJSO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor beta
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.57, ALogP 7.69, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1
InChIKey: LXIKDZVYNYTHCI-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 282.26, ALogP 2.91, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: JEKLOWJNFQMNLW-NKWVEPMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 282.27, ALogP 3.88, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: APTPDUIHAKVUPO-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 1.86, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-CSKDIXIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: OFNHNCAUVYOTPM-IIIOAANCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1 receptor (unknown origin) expressed in RD-HGA16 cells assessed as calcium mobilization by fluorescence assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 3561.17
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P induced contraction of rabbit vena ceva (RVC) tissue expressing Tachykinin receptor 1
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIKey: GNIAQZVGIBOOFV-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 492.6, ALogP 2.6, HBA 5, HBD 3, PSA 133.42, QED 0.33
Compound (SMILES): N=C(N)N1CCC(CC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)CC1
InChIKey: XJJMRYCODRNFRY-GOTSBHOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 551.67, ALogP 1.74, HBA 6, HBD 3, PSA 145.89, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WTNNFEXMMMOYND-QTINZFDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): CS(=O)(=O)Nc1ccc(NCC2CN(c3ccccc3)CCN2)cc1
InChIKey: LJZGGUYZECFQST-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.48, ALogP 1.95, HBA 5, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(NCC2CNCCN2c2ccccc2)cc1
InChIKey: AFYXROQLTFFXOK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 360.48, ALogP 1.95, HBA 5, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](C)C(N)=O
InChIKey: MXVVAGQPNRFTPO-FIRPJDEBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.56, ALogP 0.39, HBA 6, HBD 5, PSA 146.44, QED 0.31
Compound (SMILES): Cc1nc(O)c2c(Oc3ccccc3)cccc2n1
InChIKey: OUVYZVDWHRACML-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.44, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2C(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)CCO4)CCc3ccccc32)cc1
InChIKey: CDRQZRZODAGYKU-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 532.62, ALogP 2.34, HBA 6, HBD 3, PSA 142.65, QED 0.3
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C(=N)N)C1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: OVXLWDHTTVCCHN-RDPXIVEASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc23)c1
InChIKey: YXYVEDNSDFQKHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.27, ALogP 4.54, HBA 6, HBD 2, PSA 75.62, QED 0.51
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC
InChIKey: YSXFFLGRZJWNFM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O
InChIKey: DDNPCXHBFYJXBJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)cc23)c1
InChIKey: IUQWETRSDSASNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 424.31, ALogP 4.23, HBA 7, HBD 2, PSA 80.55, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCCCN(CC(=O)CC3CCN(C(=N)N)CC3)C2=O)cc1OC
InChIKey: OHXVOVZILGPZNN-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 509.63, ALogP 0.93, HBA 7, HBD 3, PSA 155.12, QED 0.33
Compound (SMILES): Nc1nc(N)c2c(C#Cc3ccccc3)cccc2n1
InChIKey: JJIPCQLHXJBVJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 260.3, ALogP 2.19, HBA 4, HBD 2, PSA 77.82, QED 0.61
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)s1
InChIKey: ZCJLCJMVJJVEQE-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.61, ALogP 1.44, HBA 7, HBD 3, PSA 142.65, QED 0.38
Compound (SMILES): O=C1N(CCCC2CCCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YHSGEKJDOIPDMT-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 605.8, ALogP 5.35, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): O=C1N(CCC2CCCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: OCHOGRRCVDSWQT-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.78, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.24
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: LUJAXSNNYBCFEE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: FAIPAHUUUZBARZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Inhibitory activity against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 567.73, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.27
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)cc23)c1
InChIKey: JKSUBOCXWXIPAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.28, ALogP 3.91, HBA 6, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): NC(=O)N(O)CC1COc2cc(Oc3ccccc3)ccc2O1
InChIKey: LFCZUZLWXCNZAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.31, ALogP 2.39, HBA 5, HBD 2, PSA 94.25, QED 0.67
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1.O=C(O)C(F)(F)F
InChIKey: GMNUCMZDXBOMPI-QTINZFDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: YBILVERDTDFGJX-VJFLRZMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.58, ALogP -1.55, HBA 7, HBD 9, PSA 231.77, QED 0.1
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: XIHAPGHWBYURAQ-BXIOBRHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CNCCN2c2ccccc2)cc1
InChIKey: YZCHWNNPTWRQKX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 388.49, ALogP 1.27, HBA 5, HBD 3, PSA 90.54, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNCC2CN(c3ccccc3)CCN2)cc1
InChIKey: UZPZDTUIIXEVNN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.51, ALogP 1.63, HBA 5, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CN(c3cccc(Cl)c3)CCN2)cc1
InChIKey: YQIGZMOUSYESEY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.94, ALogP 1.92, HBA 5, HBD 3, PSA 90.54, QED 0.66
Compound (SMILES): COC(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: HPOUHIMQJIXTSW-WXHDBQTKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.55, ALogP -2.38, HBA 7, HBD 8, PSA 222.98, QED 0.15
Compound (SMILES): N=C(N)N1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: DLDWKSOIUYSVQB-UUIJYGSHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 551.67, ALogP -2.01, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CC(C)(C(=O)NCCN)c1cn2c(n1)C(Cc1c[nH]c3ccccc13)N=C(Cc1ccccc1)C2
InChIKey: ZDOSUXHHEKOIDO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.61, ALogP 3.7, HBA 5, HBD 3, PSA 101.09, QED 0.37
Compound (SMILES): Cc1nc(O)c2c(Sc3ccccc3)cccc2n1
InChIKey: ZUKDYXNILLAZOK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCc1ccc2nc(C)nc(O)c2c1Sc1ccncc1
InChIKey: OWOBVOVYNUJDKU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.38, ALogP 3.75, HBA 5, HBD 1, PSA 58.9, QED 0.8
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)c(O)ccc2n1
InChIKey: MSGROYGVIQQFGI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 285.33, ALogP 2.9, HBA 6, HBD 2, PSA 79.13, QED 0.75
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnc(C(F)(F)F)c3)c(C)ccc2n1
InChIKey: SZWQFMKAPRFHLL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.35, ALogP 4.52, HBA 5, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): COc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1
InChIKey: YMZRSTNMMRKKKX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.38, ALogP 3.51, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): NC(=O)N(O)C[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIKey: YKFHRCWEMNKISZ-ZDUSSCGKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 334.3, ALogP 2.53, HBA 5, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): N=C(N)N1CCC(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)CC1
InChIKey: VOVNUTQRVFKNQH-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 449.58, ALogP 0.91, HBA 5, HBD 3, PSA 136.66, QED 0.42
Compound (SMILES): O=C(NCC1CN(c2ccccc2)CCN1)c1ccc(-n2ccnc2)cc1
InChIKey: LRNFWXDBPHKDSW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 361.45, ALogP 2.08, HBA 5, HBD 2, PSA 62.19, QED 0.73
Compound (SMILES): NC(=O)N(O)CC1COc2ccccc2O1
InChIKey: BJZNTAFUSGPYSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 224.22, ALogP 0.6, HBA 4, HBD 2, PSA 85.02, QED 0.57
Compound (SMILES): CCCCNC(=O)N(O)CC1COc2ccccc2O1
InChIKey: BTQDLAQHYRQCKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.32, ALogP 2.03, HBA 4, HBD 2, PSA 71.03, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC2CN(c3ccccc3)CCN2)cc1
InChIKey: AOWVAMXBGYCCHV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.47, ALogP 1.92, HBA 5, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCc4ccccn4)cc23)c1
InChIKey: JGLPCRUFWFOQKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 421.3, ALogP 4.58, HBA 6, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonistic activity at Prostanoid EP2 receptor in human was determined
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: KEHBAKKHOWNPQM-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonistic activity at Prostanoid EP2 receptor in human was determined
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)N(O)CC1COc2ccccc2O1
InChIKey: MFFBQUFEVOSUNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.34, ALogP 2.43, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): CNC(=O)N(O)CC1COc2ccc(Oc3ccccc3)cc2O1
InChIKey: PUWUXUQQNASTBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.34, ALogP 2.65, HBA 5, HBD 2, PSA 80.26, QED 0.67
Compound (SMILES): O=C(NCC1CN(c2ccccc2)CCN1)c1ccccc1
InChIKey: ZIDZMPRPKCDKSS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 295.39, ALogP 1.89, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CFLNLQMTERLWTF-FTGZPIMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1566.93
Compound (SMILES): CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@H]12
InChIKey: CMHJMUZTXMDMKL-SJLPKXTDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.38, ALogP 5.22, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1C(=O)NC(=O)[C@@H]1Cc1ccc(-c2ccccc2)cc1
InChIKey: GFSZPUOGGGSOHQ-YRCZKMHPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 633.75, ALogP 3.75, HBA 6, HBD 4, PSA 140.73, QED 0.17
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: ZCVDEBWDINFSGJ-MUUNZHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P induced contraction of rabbit vena ceva (RVC) tissue expressing Tachykinin receptor 1
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): CN(c1ccc(C(=O)NCC2CN(c3ccccc3)CCN2)cc1)S(C)(=O)=O
InChIKey: KYAHCCSGINNXKL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 402.52, ALogP 1.29, HBA 5, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): NCCCc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12
InChIKey: MJZDPUZYGWOGNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.42, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1
InChIKey: HAQNCPOGRFKYNP-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 484.58, ALogP 1.38, HBA 6, HBD 3, PSA 142.65, QED 0.38
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: IELZYFLWRMEIIC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor beta
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.54, ALogP 7.63, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC1CC(O)(CN)C(O)C(O)C1O
InChIKey: FAIIHANQIVWLPA-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 191.23, ALogP -2.2, HBA 5, HBD 5, PSA 106.94, QED 0.32
Compound (SMILES): C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VTJLXJXJVXLGCX-ZCFIWIBFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 268.24, ALogP 3.49, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CN1c2cc3c(cc2[C@@]2(C)CCCC[C@@H]12)c(C(F)(F)F)cc(=O)n3C
InChIKey: SVYMWVFRYNHWFN-SJLPKXTDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 350.38, ALogP 4.21, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@]31C
InChIKey: CKEHLASBWDDIJA-NVXWUHKLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.36, ALogP 4.18, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): C[C@]12CCCC[C@H]1Nc1cc3nc(O)cc(C(F)(F)F)c3cc12
InChIKey: XEJSGXDGPYBWNF-GDBMZVCRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.33, ALogP 4.59, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): NC(=O)N(O)CC1COc2ccc(Oc3ccccc3)cc2O1
InChIKey: XOLKNHSFXBOXGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.31, ALogP 2.39, HBA 5, HBD 2, PSA 94.25, QED 0.67
Compound (SMILES): C=CCNC(=O)N(O)CC1COc2ccccc2O1
InChIKey: YGOIPFAJNMBAKQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.28, ALogP 1.41, HBA 4, HBD 2, PSA 71.03, QED 0.49
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc(C(=O)O)cc3)c(C)ccc2n1
InChIKey: NUZSITMFAZAPGM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.38, ALogP 3.8, HBA 5, HBD 2, PSA 83.31, QED 0.76
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnnc3)c(C)ccc2n1
InChIKey: QAWFAVXHJJBIED-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.34, ALogP 2.89, HBA 6, HBD 1, PSA 71.79, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(Sc3cccnc3)c(C)ccc2n1
InChIKey: RCAWALPJNVXMEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: HFYASNDAIXLFTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor beta
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.54, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: CXYNRDWVVCAQRD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor beta
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.61, ALogP 7.89, HBA 3, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCC3
InChIKey: NKNDTIWWSXRMCF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 254.21, ALogP 2.93, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N=[N+]=[N-])c(I)c2)c1=O
InChIKey: KVYDVJREYLSFDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain membrane(KD)
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 615.39, ALogP 4.22, HBA 8, HBD 2, PSA 167.97, QED 0.12
Compound (SMILES): CCN(CC)CC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RNIMVALSZBLGMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.37, ALogP 3.65, HBA 7, HBD 3, PSA 86.2, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XWGYSHGVZIBZMF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 296.41, ALogP 3.01, HBA 3, HBD 0, PSA 15.71, QED 0.84