lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O
InChIKey: GWBWZZQXKZCWHM-KBQQZGAXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 428.57, ALogP 5.43, HBA 4, HBD 1, PSA 80.67, QED 0.3
Compound (SMILES): C=CCC(CC=C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: COMDPQPBGQXLMK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 325.39, ALogP 1.87, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CCN(CC)COc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: NPMTYGOUEKCULB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.43, ALogP 3.41, HBA 6, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GURHPXXZJSRTNQ-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 698.67, ALogP 4.85, HBA 7, HBD 3, PSA 134.33, QED 0.11
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: GRPSDYDOEWOXHX-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 627.14, ALogP 3.48, HBA 8, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccccc2)C(=O)NO)cc1
InChIKey: XBLZKAPRZBJHCZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc3ccccc3c2)C(=O)NO)cc1
InChIKey: ZBIYSEFCPUXCRC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.47, ALogP 3.13, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1
InChIKey: OUZLOTRPGMFLPN-LLVKDONJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.34, ALogP 0.28, HBA 4, HBD 5, PSA 145.37, QED 0.26
Compound (SMILES): NCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: FRNOZBQRWVZMPL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 253.3, ALogP 2.36, HBA 4, HBD 1, PSA 53.07, QED 0.78
Compound (SMILES): OCC(O)COc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HUQIRIXVWILFRS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 284.31, ALogP 1.76, HBA 5, HBD 2, PSA 67.51, QED 0.75
Compound (SMILES): C=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H]1O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O
InChIKey: KQTWFHPYSNKJMM-GOHOYARGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 434.57, ALogP 4.03, HBA 5, HBD 3, PSA 104.06, QED 0.29
Compound (SMILES): COc1ccc(CS(=O)(=O)C(C)(Cc2ccccc2)C(=O)NO)cc1
InChIKey: WJPFHUMULGZBAI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.44, ALogP 2.12, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): c1ccc(-n2cnc3cc(SCCCN4CCOCC4)ccc32)cc1
InChIKey: HCFYTLOODORVLY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.49, ALogP 3.84, HBA 5, HBD 0, PSA 30.29, QED 0.5
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F
InChIKey: XRTHLCDFABNCKP-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.65, ALogP 3.09, HBA 7, HBD 3, PSA 134.33, QED 0.17
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)cccc1Cl
InChIKey: UOEZEJSFVDKBQU-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 631.56, ALogP 4.12, HBA 7, HBD 3, PSA 134.33, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2ccccc2)C(=O)NO)cc1
InChIKey: HBIQJOZNDMPMAG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 335.38, ALogP 1.59, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1C(=O)N1CCSC1
InChIKey: JFLFXXVVVBWJQO-WXRRBKDZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.46, ALogP 2.7, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CCCC(CCC)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FQZUGHBEAWJYRZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.42, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZNHIIHXSCSHKKJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC(C)=CCC(CC=C(C)C)(C(=O)NO)S(=O)(=O)c1ccc(C)cc1
InChIKey: PPTJZFSGDMWVFF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.5, ALogP 3.73, HBA 4, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): C=C(CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC
InChIKey: ZLKXBHFJETUNMU-WXIYZNRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 441.52, ALogP 2.07, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OGWVDDMVJFIRKE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.57, ALogP 6.24, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): O=C(O)CCNC(=O)C1CCN(C(=O)CCC2CCNCC2)CC1
InChIKey: HQDDIUSWNJTKDK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): O=C(O)C(O)CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: XGDVRXHWQGEVTD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.44, ALogP -0.43, HBA 5, HBD 4, PSA 118.97, QED 0.49
Compound (SMILES): COC(=O)c1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: WUQMFARMJJXJMN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.49, ALogP 2.39, HBA 8, HBD 2, PSA 135.13, QED 0.29
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O
InChIKey: UIXJDFDDMXCJCT-KIBVBBMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.54, ALogP 4.44, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): CCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)CC3C(C)C(O)OC3(O)C=C12
InChIKey: VUBFFVCJUJKTKT-FUCIXCELSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.57, ALogP 3.79, HBA 6, HBD 3, PSA 113.29, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCCO)nc21
InChIKey: IGKKQXCKNSJVEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.85, ALogP 3.6, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): NCCCCC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIKey: UXMVCNAZMAVIBE-SXGBRQJCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Ability to bind to human cloned B2 receptor in competition binding experiments with [3H]- bradykinin
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1044.23
Compound (SMILES): COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(C(=O)O)C(=O)O
InChIKey: SOWAJUYOOCWKBH-VMPREFPWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 643.69, ALogP 3.14, HBA 7, HBD 4, PSA 179.41, QED 0.17
Compound (SMILES): COC(=O)c1cc(C[C@@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(C(=O)O)C(=O)O
InChIKey: SOWAJUYOOCWKBH-URLMMPGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 643.69, ALogP 3.14, HBA 7, HBD 4, PSA 179.41, QED 0.17
Compound (SMILES): O=C(O)C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: AFEBUYQIVROWSL-FGZHOGPDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 439.56, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(C/C=C/c2ccccc2)C(=O)NO)cc1
InChIKey: BKJCTJQMBGJOHN-RMKNXTFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.45, ALogP 2.84, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: CEYDMEZCBBKZBI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 464.58, ALogP 2.7, HBA 7, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc2)C(=O)NO)cc1
InChIKey: YZCLZWVHSZUTMP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 602.15, ALogP 4.22, HBA 8, HBD 2, PSA 108.41, QED 0.18
Compound (SMILES): CCCCCCCCS(=O)(=O)C(C)(Cc1ccc(OCCN2CCCCC2)cc1)C(=O)NO
InChIKey: XGFRXSAFARHCLC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.69, ALogP 4.13, HBA 6, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): CCCCCCCCS(=O)(=O)C(C)(Cc1ccccc1)C(=O)NO
InChIKey: UZMHOPNYRMEVNJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 355.5, ALogP 3.27, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3nn(C)nc32)CC1
InChIKey: KIIQPBFDXWQINY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.37, ALogP 1.2, HBA 7, HBD 1, PSA 61.58, QED 0.79
Compound (SMILES): CC1N=C2Nc3ccc(F)cc3NC(N3CCN(C)CC3)=C2N1C
InChIKey: SESMSOCPFJYPEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 1.77, HBA 6, HBD 2, PSA 46.14, QED 0.82
Compound (SMILES): COc1c(O)ccc2c1ncn2-c1ccccc1
InChIKey: HGZZEXIWBHHTFK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.26, ALogP 2.74, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): COc1ccc2c(ncn2-c2ccccc2)c1O
InChIKey: BCVANXGROSBZPI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.26, ALogP 2.74, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OCMSZODRCJAGHL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation potency for Retinoic acid receptor beta
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): C=C1C[C@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: AYJLAUNORPKULA-NMPOJTJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 453.54, ALogP 2.21, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cc(C)ccc2C(=O)NO)cc1
InChIKey: KQTIZOWWQVTBNZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIKey: NSKHJISEZNFHIJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 0.84, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2cccc(CN3CCOCC3)c2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)cccc1Cl
InChIKey: XNYONDFVYBMCFN-NDEPHWFRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain 1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 729.71, ALogP 4.56, HBA 8, HBD 3, PSA 133.91, QED 0.13
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: GMBVVLAWTUBETD-FQEVSTJZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain 1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 528.66, ALogP 2.16, HBA 7, HBD 3, PSA 134.33, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2
InChIKey: XVIKFFNGSSURCJ-MOPGFXCFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.54, ALogP 2.07, HBA 6, HBD 3, PSA 117.2, QED 0.54
Compound (SMILES): O=C(NCCc1nnn[nH]1)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: IKJRGJJQFJNWML-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.47, ALogP -0.12, HBA 6, HBD 3, PSA 115.9, QED 0.62
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CCNC12
InChIKey: ITTCFQIHBIBVEN-NNBQYGFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 323.4, ALogP 3.32, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: NZSGHPOSLLMCJS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.49, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc21
InChIKey: UAXQDGFGXCUETP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.81, ALogP 3.35, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): CN1CCN(C2=C3C(=NCN3C)Nc3ccc(F)cc3N2)CC1
InChIKey: OPVXMWHLPQSBFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 1.38, HBA 6, HBD 2, PSA 46.14, QED 0.82
Compound (SMILES): O=C(c1ccc(OCc2c[nH]cn2)cc1)C1CC1
InChIKey: VZLLYQNSHVZCAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 242.28, ALogP 2.58, HBA 3, HBD 1, PSA 54.98, QED 0.82
Compound (SMILES): C=C1C[C@@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: AYJLAUNORPKULA-NOJKVUSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 453.54, ALogP 2.21, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of beta glucosidase (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): COC(=O)C(CC(=O)O)NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: GUTGOHPTMQPGTD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.47, ALogP 0.14, HBA 6, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)N1CCN(C(=O)[C@H]2CC[C@@H](OC(=O)/C(C)=C/C(C)CCCC)C3=CC(=O)[C@H](C(=C)C=O)C[C@@]32C)CC1
InChIKey: POSQDGKQUKPECC-MLHCJTIMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 911.19, ALogP 8.4, HBA 10, HBD 0, PSA 161.5, QED 0.07
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)ON[C@H](C(=O)OC)c1ccccc1
InChIKey: YNPRNMQEBKCOCS-HOCCBPFXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 593.72, ALogP 5.32, HBA 9, HBD 1, PSA 125.07, QED 0.11
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)ON[C@@H](C(=O)OC)c1ccccc1
InChIKey: YNPRNMQEBKCOCS-PQELOPTOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 593.72, ALogP 5.32, HBA 9, HBD 1, PSA 125.07, QED 0.11
Compound (SMILES): C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: VFHPNAZHTGNJLW-VYIFVWSMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.73, ALogP 5.06, HBA 7, HBD 1, PSA 115.84, QED 0.19
Compound (SMILES): CC(C)(C)C#C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: VVKBGBCCSDVWHK-RTBURBONSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 419.57, ALogP 2.01, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CC1Cc2c(ccc3c2ncn3-c2ccccc2)O1
InChIKey: BEJLKCJUYSCJOP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 250.3, ALogP 3.35, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C
InChIKey: MOGBTUNESLLDQS-QRWLVFNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.45, ALogP 2.85, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
InChIKey: ZTQQXSLWESVZAR-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 444.58, ALogP 4.05, HBA 4, HBD 2, PSA 75.79, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: XGMBTNMILCXDFB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.49, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
InChIKey: RKPWDSLUQARCLB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.51, ALogP 3.64, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1
InChIKey: MFSFKJAYNZMHEN-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 160.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC(C)N1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: NJORTSQFZWUIIE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 370.54, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): O=C1CCC(c2ccccc2)/C(=C\I)O1
InChIKey: YRQGHLWYPKIKJR-DHZHZOJOSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding constant alpha-chymotrypsin was determined by competitive inhibition assay with BTEE as substrate
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 314.12, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O/N=C(/c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: BSVJVOYGJXNOED-KNTRCKAVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 285.35, ALogP 3.01, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): O=C1CC(c2ccccc2)C/C(=C\I)O1
InChIKey: HRGNBHXGMAPIMI-DHZHZOJOSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding constant alpha-chymotrypsin was determined by competitive inhibition assay with Suc-Ala-Ala-Pro-Phe-pNA as substrate
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 314.12, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): C=CCc1c(O)ccc2c1ncn2-c1ccccc1
InChIKey: KOUFYTJGAPCJFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.46, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): Oc1ccc2c(ncn2-c2ccccc2)c1O
InChIKey: SMKKNSYFQFENDV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.24, ALogP 2.44, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): C[C@@]12CCN(Cc3ccccc3)C1N(Cc1ccccc1)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WWDUYDXEHWHZTJ-AUPVMFHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 41130 nM (pChEMBL 4.389999866485596)
Descriptors: MW 489.62, ALogP 6.81, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): O=C(O)C(c1ccc(O)cc1)S(=O)(=O)O
InChIKey: YTXVNJRADGDCMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards Src protein tyrosine kinase SH2 domain protein using scintillation proximity binding assay (SPA)
Measurement: IC50 = 190000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 232.21, ALogP 0.41, HBA 4, HBD 3, PSA 111.9, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: SBFFPOWNFONUBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.65, ALogP 7.28, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2
InChIKey: JZTYZCGIRWVERO-YUZLPWPTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): CCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: ZEVGPRCQHVRZNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 345.84, ALogP 2.33, HBA 7, HBD 1, PSA 61.58, QED 0.86
Compound (SMILES): c1ccc(-n2cnc3ccccc32)cc1
InChIKey: XNCMQRWVMWLODV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CN(C)CCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: RGNZNEYNFBAXTE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.41, ALogP 3.75, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): c1ccc(-n2cnc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: QPLWWFCARNPZGZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.42, ALogP 3.13, HBA 5, HBD 0, PSA 39.52, QED 0.65
Compound (SMILES): CC(C)N1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: RCTRBULBHHRZCA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.49, ALogP 1.86, HBA 5, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): CCOc1ccccc1-c1ccc2c(c1)CC1CCNCCN21
InChIKey: DMEYYKSXTKAXGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 4815 nM (pChEMBL 5.320000171661377)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): NC(=O)C(=O)c1c2n(c3ccccc13)CCNCC2
InChIKey: XNYAYHWVLFDAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 257.29, ALogP 0.45, HBA 4, HBD 2, PSA 77.12, QED 0.61
Compound (SMILES): O=C(c1c2n(c3ccccc13)CCNCC2)C(F)(F)F
InChIKey: WXYUSAFGLSPBAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 282.26, ALogP 2.53, HBA 3, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): Nc1cnc2ccccc2c1
InChIKey: SVNCRRZKBNSMIV-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCC#N)Cc2cccnc2)C(=O)NO)cc1
InChIKey: RSRSXGDEUHJYRK-RUZDIDTESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 609.66, ALogP 2.61, HBA 10, HBD 2, PSA 171.39, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)NO)cc1
InChIKey: JTSDUGZWIVLHQO-AREMUKBSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 610.69, ALogP 2.62, HBA 9, HBD 2, PSA 137.95, QED 0.25
Compound (SMILES): CCCc1nc(COC)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IGZQCKVRQSZUAU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 456.51, ALogP 3.37, HBA 9, HBD 2, PSA 127, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)NC(C)(C)C
InChIKey: ILZHUXOVLLTBFC-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 468.67, ALogP 3.51, HBA 4, HBD 4, PSA 90.95, QED 0.31
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: TUQCTEPQYAMYIB-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.38, ALogP 2.48, HBA 7, HBD 2, PSA 122.24, QED 0.28
Compound (SMILES): CCN(CC)C(=O)CC[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: LQVBVMXEHQRKTM-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 521.59, ALogP 2.14, HBA 8, HBD 2, PSA 134.71, QED 0.32
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C12
InChIKey: HKGWQUVGHPDEBZ-ABLWVSNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl
InChIKey: QHVMBMXNMSVJQX-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 631.56, ALogP 4.12, HBA 7, HBD 3, PSA 134.33, QED 0.16
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: DDFHGTISEIJPDI-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human calpain I
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 590.73, ALogP 3.43, HBA 7, HBD 3, PSA 134.33, QED 0.17
Compound (SMILES): CCCN1CCc2cc3ccccc3n2CC1
InChIKey: JYGINDGSAFNALQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 228.34, ALogP 2.91, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): N=C(NN)NO
InChIKey: MYYGWTHTRXMJJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 90.09, ALogP -1.64, HBA 3, HBD 5, PSA 94.16, QED 0.11
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2
InChIKey: GPONHWSDHNCYFZ-PYMCNQPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 261.32, ALogP 1.75, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): OCCCC1(c2ccc(OCCCc3c[nH]cn3)cc2)OCCO1
InChIKey: RBRFZDLHNXOKIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against Histamine H3 receptor for K+ evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.4, ALogP 2.39, HBA 5, HBD 2, PSA 76.6, QED 0.69
Compound (SMILES): CCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2
InChIKey: SSGPJTRCBJLTBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.38, ALogP 1.82, HBA 7, HBD 1, PSA 61.58, QED 0.86
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIKey: OLWFUHBJTDCSBE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 404.9, ALogP 2.99, HBA 8, HBD 3, PSA 99.33, QED 0.5
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIKey: VCKOBAOVBZHUOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.88, ALogP 5.11, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): CCCc1nc(C)n2nc(OC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WGTWAVBPMPQPDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 440.51, ALogP 3.83, HBA 8, HBD 1, PSA 106.77, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCC#N)Cc2ccccc2)C(=O)NO)cc1
InChIKey: ZTPILGZHTKPAJG-AREMUKBSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 608.67, ALogP 3.21, HBA 9, HBD 2, PSA 158.5, QED 0.21
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: VIAKLERFFQGEMB-MYWADEGNSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1012.19
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1
InChIKey: XZDZYGSNLJCRQP-YZNZALTISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 998.16, ALogP -3.98, HBA 14, HBD 12, PSA 394.82, QED 0.03
Compound (SMILES): CCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KDVUBEGBXWLUDF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 512.57, ALogP 3.15, HBA 10, HBD 1, PSA 132.95, QED 0.3
Compound (SMILES): CCCc1nc(SC)n2c(O)nnc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XVSQXBWDJNUVOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.55, ALogP 3.94, HBA 9, HBD 2, PSA 117.77, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: BGAPYBBQGHUQNM-YYGRSCHNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Ability to bind to human cloned B2 receptor in competition binding experiments with [3H]- bradykinin
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 870.02, ALogP -2.72, HBA 11, HBD 9, PSA 325.28, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: CYOLRNSRVHAZDY-XYFYQEOVSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1054.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)NO)cc1
InChIKey: DFJSXHMDXDMFGS-MUUNZHRXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 623.73, ALogP 3.75, HBA 8, HBD 2, PSA 134.71, QED 0.23
Compound (SMILES): Cc1cccnc1N1CCN(CCC2Cn3c(-c4ccc(O)cc4)c(C)c4cccc(c43)O2)CC1
InChIKey: GFJVFGMXSQBUES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 468.6, ALogP 5, HBA 6, HBD 1, PSA 53.76, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)Nc1ccccc1
InChIKey: DDDVGFDKIJEQJS-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 488.66, ALogP 4.23, HBA 4, HBD 4, PSA 90.95, QED 0.24
Compound (SMILES): CC1CCC(C)N1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIKey: HVQFTLQVTZRSOZ-CDUIRPFSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.56, ALogP 4.35, HBA 2, HBD 0, PSA 40.62, QED 0.76