lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: RIDPKPDSZKQZEK-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 309.43, ALogP 2.53, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): O=CN[C@@]12Cc3c(n(CCF)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: FVJKGTJAWSOAJN-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 487.58, ALogP 3.77, HBA 5, HBD 2, PSA 66.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C(=O)NO)c1ccccc1
InChIKey: XVXXOYBXUAACNT-YWZLYKJASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.45, ALogP 2.25, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)NO
InChIKey: AIDZFVBIMNVQQY-LBPRGKRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 318.33, ALogP -0.21, HBA 4, HBD 4, PSA 114.53, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: MAYZCMPFYBSQGF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.67, ALogP 4.22, HBA 5, HBD 5, PSA 92.95, QED 0.16
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Cl)cc2C)n1
InChIKey: KSJUFIPSZGIVLF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.98, ALogP 5.58, HBA 6, HBD 3, PSA 74.79, QED 0.3
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)cc(-c2ccccc2O)nc1N
InChIKey: DRXDUHAQLNLLGY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.42, ALogP 3.22, HBA 7, HBD 3, PSA 138.33, QED 0.56
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccc(NC(=O)C(O)CCC(=O)[O-])c3)c(C#N)c(N)n2)c1.[Na+]
InChIKey: GRGOITYNXYDPKW-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.46, ALogP 2.75, HBA 8, HBD 5, PSA 178.79, QED 0.34
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]c(S(C)(=O)=O)c(c34)C[C@H]2N(C)C1
InChIKey: SDYKFNXQISNFTK-IUODEOHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.47, HBA 3, HBD 1, PSA 53.17, QED 0.82
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]c([S+](C)[O-])c(c34)C[C@H]2N(C)C1
InChIKey: WVHAVSKWBMUUKJ-MKJFKYKGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.43, ALogP 2.81, HBA 2, HBD 1, PSA 42.09, QED 0.65
Compound (SMILES): C/N=C(/N)Nc1ccc(OCCc2ccccc2)c(-c2ccccc2)c1
InChIKey: QXDMVRPQHNFBSZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Compound was evaluated for the antagonistic activity against C5a anaphylatoxin chemotactic receptor in human neutrophil C5a stimulated respiratory burst assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.45, ALogP 4.33, HBA 2, HBD 2, PSA 59.64, QED 0.52
Compound (SMILES): COc1cc(Nc2nc(-c3cc(C(=N)N)sc3SC)cs2)cc(OC)c1OC
InChIKey: VCMYKMXIDILKGK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.58, ALogP 4.65, HBA 9, HBD 3, PSA 102.48, QED 0.27
Compound (SMILES): Cn1c(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)nc2ccc(Cl)cc21
InChIKey: IGIWBKNHJHMYIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.92, ALogP 2.6, HBA 7, HBD 1, PSA 93.17, QED 0.53
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Br)ccc5[nH]4)CC3=O)ccc12
InChIKey: JYULZYNKIKLNAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.34, ALogP 2.7, HBA 6, HBD 2, PSA 104.03, QED 0.48
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)C1CCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)CC1)C(N)=O
InChIKey: ZLISVWSAKNGOTQ-GRUPUFRHSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1286.64
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)CC1)C(N)=O
InChIKey: TUPKLQMWPVBYKP-WLTRZBGRSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1321.65
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1
InChIKey: AXRWHVQKSIEFTF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.41, ALogP 4.4, HBA 5, HBD 1, PSA 79.55, QED 0.67
Compound (SMILES): COc1cc(CN2C(=O)OC(Cc3c[nH]c4ccccc34)C2=O)cc(OC)c1
InChIKey: QPYHFENMSUXYHC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 7366 nM (pChEMBL 5.130000114440918)
Descriptors: MW 380.4, ALogP 3.28, HBA 5, HBD 1, PSA 80.86, QED 0.71
Compound (SMILES): COC(=O)c1cc(Br)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: OEZLOWVAJXFAPE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 574.44, ALogP 5.05, HBA 8, HBD 0, PSA 99.32, QED 0.22
Compound (SMILES): Cc1cc(C)cc(CN2C(=O)OC(Cc3c[nH]c4ccccc34)C2=O)c1
InChIKey: CWKCHSOULBLCED-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.4, ALogP 3.87, HBA 3, HBD 1, PSA 62.4, QED 0.78
Compound (SMILES): O=C1OC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1
InChIKey: YGFQSJLSUZZAFQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.35, ALogP 3.26, HBA 3, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): CCCOc1ccc(CC2CCC(=O)NC2=O)cc1
InChIKey: KWUVWHJFWBPGOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.32, ALogP 2.07, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCC(=O)OCC1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1
InChIKey: XYBPGFSVLQRAHV-OVCLIPMQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 338.44, ALogP 3.17, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): CCn1nc(-c2ccc(CN)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: YJMFAXOJBXHJLD-GTXBZULCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 583.82, ALogP 5.96, HBA 6, HBD 2, PSA 87.62, QED 0.31
Compound (SMILES): CCn1nc(-c2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: KNIXPLDGCHJLNU-GTXBZULCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.79, ALogP 6.37, HBA 6, HBD 1, PSA 85.39, QED 0.32
Compound (SMILES): CCn1nc(-c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: KJLMBMNGYISETQ-BEJSXWRTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 554.78, ALogP 6.5, HBA 5, HBD 1, PSA 61.6, QED 0.33
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(C)C
InChIKey: GNPNYMFYLRABBZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 466.54, ALogP 5.34, HBA 7, HBD 0, PSA 79.01, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: MORJMHJAQOQPJB-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.53, ALogP 0.94, HBA 5, HBD 5, PSA 161.9, QED 0.29
Compound (SMILES): O=C(NO)/C(CC(=O)c1ccc(O)cc1O)=N\O
InChIKey: JKYBEBNHZKPBNE-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by 3'-processing in vitro assay (experiment 1)
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 254.2, ALogP 0.01, HBA 7, HBD 5, PSA 139.45, QED 0.17
Compound (SMILES): Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: SPABJFQNGHSGMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.77, ALogP 3.07, HBA 5, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): CCn1cc(Cc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIKey: WXGYWZXOTMEBIY-VUHKNJSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.81, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): CCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: FXJBVMOREQVERO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 259.35, ALogP -0.46, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: BSBAARDUXYFUGY-FKKYHJNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.63, ALogP 4.88, HBA 4, HBD 2, PSA 49.52, QED 0.54
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)CN1CCC(n3c(C)nc4cnccc43)CC1)cn2C(=O)N(C)C
InChIKey: GYOXBIRWEXESML-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.58, ALogP 3.53, HBA 9, HBD 0, PSA 102.56, QED 0.3
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CCN(CC1)CC2
InChIKey: MITDQFYCYRHNBC-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.56, ALogP 5.92, HBA 3, HBD 2, PSA 65.2, QED 0.33
Compound (SMILES): O=C(CCC1CCNCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UZAUACUHKJBFBZ-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 567.57, ALogP 6.21, HBA 3, HBD 3, PSA 73.99, QED 0.26
Compound (SMILES): CCn1ncc(Cc2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: ABASHAPKXWJBNZ-VUHKNJSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.81, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: KTOLGXCFHYGVKF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.56, ALogP 2.66, HBA 5, HBD 5, PSA 92.95, QED 0.23
Compound (SMILES): N[C@H](c1ccc(O)cc1Cl)[C@@H](NC=O)c1ccc(O)cc1Cl
InChIKey: MWCHUSHGIBEUFE-CABCVRRESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.19, ALogP 2.89, HBA 4, HBD 4, PSA 95.58, QED 0.63
Compound (SMILES): Oc1ccc(CCNc2nc(N3CCNCC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1O
InChIKey: ASUBAUGMSFNRFP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.03, ALogP 2.33, HBA 10, HBD 4, PSA 112.91, QED 0.35
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: PBHOCCBVPLNBOG-UTALAWHWSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1248.55
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3nnnn3-c3ccc(F)c(C)c3)ccc21
InChIKey: OPUUNQCCYCLCPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.4, ALogP 2.93, HBA 7, HBD 0, PSA 70.53, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(S(=O)(=O)Cc3ncc(C)c(OC)c3C)nc2c1
InChIKey: IXEQEYRTSRFZEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 361.42, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.75
Compound (SMILES): O=C(O)[C@H](CS)NC1CCCCC1
InChIKey: HIXDNSSPKFYZIW-QMMMGPOBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 203.31, ALogP 1.29, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): CCc1ccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: LXTITNUUSMGALH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.53, ALogP 5.23, HBA 5, HBD 1, PSA 55.61, QED 0.44
Compound (SMILES): CCc1cccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: JVRNWORTFYDDFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.53, ALogP 5.23, HBA 5, HBD 1, PSA 55.61, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: HALLOURTJLSAGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.51, ALogP 4.97, HBA 5, HBD 1, PSA 55.61, QED 0.46
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CCC(C)O
InChIKey: RRIAPBKNSVWTSC-ILRLXPBVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 539.72, ALogP 3.97, HBA 6, HBD 3, PSA 107.97, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: JPOKAKNGULMYHZ-UILVTTEASA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1324.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(CC(=O)O)c2-c2ccc(F)cc2)cc1
InChIKey: XKLSNKUJTAOKGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.46, ALogP 4.25, HBA 4, HBD 1, PSA 71.44, QED 0.71
Compound (SMILES): CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VVZAMHAXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCOC(=O)CN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: CHUZLEXYSBWIHZ-UIOOFZCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 553.7, ALogP 3.76, HBA 7, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCC2=CCCc3c(OC)cccc32)CC1
InChIKey: GNEXYDKXZDQGAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): C[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FYJZCIXAWTVIOU-IUCAKERBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP -0.13, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(NCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: JCKQMQMMZHMRFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C(=O)NO
InChIKey: RJZVOLUHBQERAD-AWEZNQCLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.36, ALogP 0.46, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OCc4ccsc4)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: SBLJLZNNWZVTJV-BDVQHANOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 874.15, ALogP 6.1, HBA 13, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(Br)c23)cc1
InChIKey: GVQIXXPXVRIRJW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.4, ALogP 5.27, HBA 6, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)N(C(=O)Nc2ccccc2)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BQMHXKMRKCHCGN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 574.48, ALogP 6.81, HBA 3, HBD 2, PSA 85.51, QED 0.2
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2S(=O)(=O)C(C)C
InChIKey: WZJFHZDDJXYPSI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 530.61, ALogP 4.35, HBA 9, HBD 0, PSA 113.15, QED 0.23
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HJVOZXMMJRZKQU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 455.36, ALogP 4.87, HBA 2, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: BVWRIFCPVVTAGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.43, ALogP 2.82, HBA 7, HBD 2, PSA 105.51, QED 0.67
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)N(Cc2ccccc2)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NWHURSAJZCWEGO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 545.48, ALogP 6.78, HBA 2, HBD 1, PSA 56.41, QED 0.21
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc(I)cc23)=Nc2ccccc21
InChIKey: JCJGSZCPPTXTGO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 4722 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.16, ALogP 3.8, HBA 3, HBD 2, PSA 65.45, QED 0.62
Compound (SMILES): Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1
InChIKey: BRHQRTARBDMZRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.32, ALogP 2.32, HBA 7, HBD 1, PSA 94.94, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/CCN2CCN(CC/N=C/c3cccc([N+](=O)[O-])c3O)C2c2cccc([N+](=O)[O-])c2O)c1O
InChIKey: XGIUKPGAMWNKBH-LPHFKDDMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 593.55, ALogP 3.38, HBA 13, HBD 3, PSA 221.31, QED 0.16
Compound (SMILES): C=CCO[C@@H]1C[C@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@@H]3C)CC[C@H]1O
InChIKey: OIXIUKSEXGGDAU-MZXXYLFESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 818.06, ALogP 5.03, HBA 12, HBD 3, PSA 178.36, QED 0.17
Compound (SMILES): C=CC(C)O[C@@H]1C[C@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@@H]3C)CC[C@H]1O
InChIKey: SNXUJNQZWSSYCY-OADNJHAXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 832.08, ALogP 5.42, HBA 12, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIKey: KTOSNPAYUHDROQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 512.21, ALogP 2.2, HBA 14, HBD 2, PSA 333.44, QED 0.36
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccs2)[C@H](O)C[C@@H]1O
InChIKey: KVSLCHMLOXAYQJ-JRACIQGZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.61, ALogP 3.76, HBA 6, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(/C=C/I)cc1)N2
InChIKey: GZWPHROGQGOESZ-PHHAAFCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro competitive binding versus [N-methyl-3H]WIN-35428 in murine kidney cells transfected with cDNA for human dopamine transporter (DAT)
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=C(O)CCc1ccccc1Cc1ccccc1-c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: MDGKVHITCQLBLJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Dissociation constant was determined from radioligand binding studies in human platelet membranes using Thromboxane A2 receptor radioligand [3H]-SQ 29,548.
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.63, ALogP 6.43, HBA 4, HBD 2, PSA 92.43, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: REZJDDBSMMTJIS-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against Y2 receptor of rabbit kidney membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 2220.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C1CCCCC1)C1CCCCC1
InChIKey: VXKJDJXYEUSNAZ-WMXVFIPBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against Y2 receptor of rabbit kidney membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1727.01
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: GLKZCTNWPJZDNQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.58, ALogP 3.48, HBA 9, HBD 2, PSA 142.89, QED 0.28
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O.O=C(NNCC(O)COc1ccccc1)c1ccccc1O
InChIKey: HRACVTOGXXISEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by 3'-processing in vitro assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 574.59
Compound (SMILES): C/C=C/CO[C@@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@@H]3C)C[C@H]1O
InChIKey: GHEJFVSEOBTLOX-KGLHEZQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 832.08, ALogP 5.42, HBA 12, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): C/C=C/CO[C@@H]1C[C@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@@H]3C)CC[C@H]1O
InChIKey: OLERONNMSLUMJQ-PLXPOWQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 832.08, ALogP 5.42, HBA 12, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): C=CC(C)O[C@@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@@H]3C)C[C@H]1O
InChIKey: PTWGWPDVGQPKNC-KNGXYXDQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 832.08, ALogP 5.42, HBA 12, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): O=C(Cc1c[nH]cn1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SRUVIRMFXGIZDE-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 536.48, ALogP 5.4, HBA 3, HBD 3, PSA 90.64, QED 0.25
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)C1CCC(Cn3c(C)nc4cnccc43)CC1)cn2C(=O)N(C)C
InChIKey: LOEMFFZGBXYWPG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 501.59, ALogP 4.7, HBA 8, HBD 0, PSA 99.32, QED 0.29
Compound (SMILES): CO[C@@H]1[C@H](OC(C)=O)CC[C@]2(CO2)[C@H]1/C(C)=C/CC=C(C)C
InChIKey: WJUXUFGARNUIAM-KDKURVRZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.42, ALogP 3.41, HBA 4, HBD 0, PSA 48.06, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCC(=O)O
InChIKey: UUTDVHMSEUUXBC-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 527.67, ALogP 2.8, HBA 5, HBD 4, PSA 132.77, QED 0.36
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: SPEKINYITNHOLP-GMIRWQTLSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1289.6
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: WANRRNJFKFWODK-FSLKYBNLSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1258.59
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C
InChIKey: KOKFWSOFMXAMRL-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.75, ALogP 2.41, HBA 6, HBD 6, PSA 156.86, QED 0.17
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(NCCCc2ccccc2)n1
InChIKey: WWYYVQSACHTSIU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.59, ALogP 4.92, HBA 6, HBD 3, PSA 74.79, QED 0.22
Compound (SMILES): O=C(O)[C@H](CS)NCc1ccccc1
InChIKey: UAYNVVPNQUUEEZ-VIFPVBQESA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 211.29, ALogP 1.16, HBA 3, HBD 3, PSA 49.33, QED 0.64
Compound (SMILES): Clc1ccc(N2CCN(c3nc(Cc4ccc5ccccc5c4)nc(N4CCNCC4)n3)CC2)cc1
InChIKey: LYYKUBWDOVGPNT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.05, ALogP 4.01, HBA 7, HBD 1, PSA 60.42, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIKey: NHIQJWMLLFFTCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): C=C(c1ccc[nH]1)N(C)Cc1ccccc1
InChIKey: UBPBOEOYYZRWQS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 212.3, ALogP 3.12, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1cccn1C
InChIKey: MTFNELINJFNIGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 246.28, ALogP 2.44, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): C/N=C(/N)Nc1ccc(OCCC2CCCCC2)c(-c2ccccc2)c1
InChIKey: MJFKJIBWELHUGJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.49, ALogP 5.06, HBA 2, HBD 2, PSA 59.64, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
InChIKey: VICXPDHKANRRSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.58, ALogP 3.75, HBA 5, HBD 0, PSA 57.92, QED 0.47
Compound (SMILES): NC(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
InChIKey: PSGYMDDKHDKWRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.51, ALogP 3.86, HBA 4, HBD 1, PSA 66.87, QED 0.55
Compound (SMILES): Cc1cccc(-c2nc(-c3cccs3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: VOVNKKJXIDOHLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.51, ALogP 4.97, HBA 5, HBD 1, PSA 55.61, QED 0.46
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(F)cc1
InChIKey: DYHAUIVJTSSYRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 232.26, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc[nH]1
InChIKey: ISDNXPQCMNXNMI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 218.23, ALogP 2.08, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): NC(=O)OC[C@@H]1CCCOC1
InChIKey: ARBHRDYKMSMMEU-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 159.18, ALogP 0.51, HBA 3, HBD 1, PSA 61.55, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: OTYAZVZPQIOMFF-KZKRDFPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 619.87, ALogP 4.08, HBA 7, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C2\CCCc3ccccc32)CC1
InChIKey: NWZQVOAMBHTGNW-SRZZPIQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)C(=O)NO)C(=O)N(C)C
InChIKey: AWCFKZLKKUVLGN-KFJBMODSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.35, ALogP -0.33, HBA 5, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CN(CC(CCN1CCC(CO)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: NKIUUIQCFJBFIE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.52, ALogP 6.27, HBA 3, HBD 1, PSA 43.78, QED 0.36
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC(F)(F)F)CC2)[C@@H](c2ccccc2)C1
InChIKey: KYMFFPXQUJYRLZ-DEIXXNFJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 622.78, ALogP 6.96, HBA 5, HBD 1, PSA 61.6, QED 0.26
Compound (SMILES): CCCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: XKTMBPJXKQPVLC-CVZYHWGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 596.86, ALogP 7.2, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): CCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: JDBQXMMPIGKZPM-DELQJEEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 582.83, ALogP 6.81, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CCCCCC(=O)OCC1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1
InChIKey: LOWPNKDACIRXQY-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 366.5, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(NC(=O)c4ccccc4)c23)cc1
InChIKey: QBMREVAPGJWHEC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.63, ALogP 5.76, HBA 7, HBD 1, PSA 102.12, QED 0.26
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3ccc4nc(C)nc-4c3)cc1)cn2C(=O)N(C)C
InChIKey: QANHHBCEBSXXBY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.54, ALogP 4.24, HBA 8, HBD 0, PSA 99.32, QED 0.27
Compound (SMILES): COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: PUETUDUXMCLALY-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 362.42, ALogP 2.12, HBA 6, HBD 4, PSA 99.38, QED 0.55