lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)cc1
InChIKey: LQAZEFOQORVDKT-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCC(CO)NCC
InChIKey: NBFXPOZVZVLLKA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of secretory PLA2 activity in bee venom enzyme using [3H]oleate labelled membranes at a concentration of 10 uM
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 285.52, ALogP 5.05, HBA 2, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: BJZUXYGUBISHCC-JWQCQUIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at Serotonin transporter using [3H]citalopram as radioligand from rat brain
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 477.64, ALogP 6.52, HBA 3, HBD 0, PSA 9.72, QED 0.33
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: YMLWABRCWIGFAK-FGZHOGPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat caudate putamen
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 532.51, ALogP 7.44, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: ORGCRESQMYXKGH-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 496.53, ALogP 7.16, HBA 3, HBD 0, PSA 9.72, QED 0.31
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: BUQAUHAWFXKDNS-IOCOHYSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.34, ALogP 1.54, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BIIOOWPFSOAZSO-PSXOHVDKSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity of the receptor h-CRF2-alpha with peptidic agonists
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 4696.32
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SOHLANGNFXOOEF-UVTDQMKNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCCC2)cc1
InChIKey: YKIYMEVKKILHAK-JXAWBTAJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 92600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 304.39, ALogP 4.17, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: GPIVAXYAJQADBC-LGMDPLHJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-LCYFTJDESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VBZGAESQTIHMPD-BOPFTXTBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccccc2)ccc1O
InChIKey: ISHGIHUSXUJBAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.37, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Fc1ccc(N(CCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QRXKIUOQVSOXIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 449.59, ALogP 5.74, HBA 3, HBD 0, PSA 9.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DVKIICSQTRTPIE-BOPFTXTBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCN(C=O)CC3)cc1)C(=O)N2
InChIKey: GOJTWENDGDLCOU-AQTBWJFISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3cc(F)ccc32)cc1
InChIKey: LOKIDPYAWKSLHG-DHDCSXOGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.32, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: SYQIFPOSGNRRCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 336.48, ALogP 7.38, HBA 1, HBD 0, PSA 17.07, QED 0.27
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2
InChIKey: KBPBXFBACWNRGQ-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2)CC1
InChIKey: BWIHZZBWTTUUMW-WQRHYEAKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.29, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: MUGIIZXLOBYZRQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 283.33, ALogP 2.44, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UFJUEKAJZPTZED-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 780.86, ALogP 5.18, HBA 7, HBD 6, PSA 209.94, QED 0.03
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant carboxylesterase 1 after 5 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1C#Cc1ccccc1
InChIKey: MOUCZLGFFQYULK-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 522.56, ALogP 6, HBA 7, HBD 1, PSA 111.26, QED 0.13
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NVOGZCACYSGYEQ-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.43, ALogP 2.21, HBA 4, HBD 5, PSA 135.96, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O
InChIKey: NUMNJHZZSGKINB-WJDWOHSUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 349.47, ALogP 5.48, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: YPWYWKIJWOXKKV-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C(C)C
InChIKey: DVRJOUXWYVOMLR-IIZANFQQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against human cathepsin D
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1
InChIKey: ZKQFFTQZNAYNHR-IIZANFQQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against human cathepsin D
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 713, ALogP 2.59, HBA 9, HBD 5, PSA 157.3, QED 0.15
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: JPTZDOYPNCQOTF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 816.68, ALogP 6.59, HBA 7, HBD 5, PSA 201.82, QED 0.02
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: NFDNOGJHVSTSMJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 730.81, ALogP 5.72, HBA 6, HBD 5, PSA 184.5, QED 0.04
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: STVKLDUINKMZFE-RQNOJGIXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 593.74, ALogP 4.56, HBA 10, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): COc1ccc(CSCC(CP(=O)(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: KKRBZYCHOUTMBU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 742.84, ALogP 6, HBA 7, HBD 5, PSA 172.84, QED 0.07
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BVNHOVTUHKATJL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 730.8, ALogP 6.85, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWTYDGJEOHWGQD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 822.94, ALogP 6.2, HBA 7, HBD 6, PSA 209.94, QED 0.02
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: IMYFITBNCNWHTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.4, ALogP 3.02, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: YKNNRQLCQGQFRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 317.78, ALogP 3.09, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant HIF PHD1
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: HMFWWORRYDWEDS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 333.84, ALogP 3.67, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCCCC1
InChIKey: FEOKYCHGJRHIDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 254.38, ALogP 3.4, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-HUNVPQJGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC
InChIKey: VDTVFWIEFFGHNK-JJWLOOSDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: Ki = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 655.84, ALogP 2.16, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: RIOJMNDNYHZZFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 787.69, ALogP 6.96, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: RFNUTMXSNZMOSL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 718.8, ALogP 5.66, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: KATXVTYZSYJWKY-AFDOQIGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat Adenosine A3 receptor from CHO cells
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 417.51, ALogP 5.57, HBA 5, HBD 1, PSA 68.12, QED 0.47
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-BUAFSUBRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-RKISWGBFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): C/C(=C/c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIKey: IXFGZAXVTMBUTB-OWBHPGMISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against RXR-alpha receptor
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: BDYFZQDNIIZQQW-JSRHHAARSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against human cathepsin D
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 711.87, ALogP 2.65, HBA 7, HBD 4, PSA 163.01, QED 0.13
Compound (SMILES): CCCCCCCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QUIDRRLYQSJQMX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 674.78, ALogP 6.42, HBA 5, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XYZHDRSTLPUTBX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 716.78, ALogP 6.46, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RZDDQWJXBRPPTM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 636.71, ALogP 4.77, HBA 6, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AMUGNOPZMAZKFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 604.64, ALogP 4.47, HBA 5, HBD 5, PSA 163.61, QED 0.13
Compound (SMILES): CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YGJTUEISKATQSM-USWFWKISSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human reticulocyte 15-lipoxygenase-1 by UV-visible spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2[C@@H](O)CC1N2C
InChIKey: QDTQQCFRNAKULP-NNGLDNROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): CCOC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: WPSZKOIIDITBPV-NHMWQASMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 358.27, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: WYYVIFHQMYJLJN-MZBLVXSRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against human cathepsin D
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 693.93, ALogP 2.11, HBA 9, HBD 6, PSA 183.32, QED 0.15
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Effective concentration in vitro against rat spleen Alpha-1B adrenergic receptor indicates EC50 < 15% at a concentration of 10 uM
Measurement: EC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): COc1cccc2c1CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: GBKQROVUDBQXSU-RZXYJJLSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human prothrombinase
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-AKSMSUJOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human prothrombinase
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CC(C)=CCc1c(Cl)cc(Cl)c2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: FIGXHPJXGJVIHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against Cell division cycle 25B was determined using CDK2-p-TpY/Cyclin A as a substrate
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.24, ALogP 4.85, HBA 4, HBD 3, PSA 90.39, QED 0.4
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)cc1)C(=O)N2
InChIKey: GWWWFPNOJLCQSC-PTNGSMBKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c(C)c1C
InChIKey: HKJUJLRPOAIDLV-ZROIWOOFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): O=C1Nc2cc(F)ccc2/C1=C/c1ccc[nH]1
InChIKey: JFVLMRYDPQMRFA-XFFZJAGNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.23, ALogP 2.65, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)cc(Br)c32)C[C@@H](C)N1
InChIKey: AWGCWPDDAIECKI-ZIAGYGMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity of Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG ligand
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 558.16, ALogP 6.15, HBA 3, HBD 1, PSA 20.2, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-YNIJNJSISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: RVCSRPVACXMJEL-BHVANESWSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24053
Assay: Binding affinity against NMB receptor in rat olfactory bulb was determined using [125I]-[Tyr4] bombesin.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.82, ALogP 7.95, HBA 3, HBD 4, PSA 98.91, QED 0.15
Compound (SMILES): CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: CCFZIYLSHQCVQI-ZROIWOOFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against Cdc25B phosphatase was determined using CDK2-p-TpY/Cyclin A as a substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-ZGTCLIOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against Cell division cycle 25B was determined using CDK2-p-TpY/Cyclin A as a substrate
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: FEISFUIEFYIRAS-FLIBITNWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.38, ALogP 3.96, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: KRYNNRXFWOEDRQ-JYRVWZFOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc(Br)cs1
InChIKey: ONXUHKXDKGXHFK-WDZFZDKYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1sccc1Br
InChIKey: ZGCKMTQNGWQKEN-CLFYSBASSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AFDXUTWMFMAQJO-PMERELPUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-ALDIRDDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIKey: NNFUWNLENRUDHR-HKBQPEDESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 584.68, ALogP 5.62, HBA 6, HBD 4, PSA 151.28, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1n[nH]cc1Cl
InChIKey: GWLUGYITWVGWFU-YVMONPNESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.67, ALogP 2.56, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CC(C)NC(=O)c1cc(F)ccc1O
InChIKey: OQHZTWFYOJLOMH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The compound was evaluated for its binding affinity against mutant Y50F scytalone dehydratase
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 197.21, ALogP 1.67, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): Cn1cc(Cl)c(/C=C2\C(=O)Nc3ccccc32)n1
InChIKey: CWXPHBALXZAFCS-TWGQIWQCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: RDCSKHKMKUBCAJ-UKTHLTGXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-XYOKQWHBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(C(=O)O)cc1
InChIKey: YILTUWKDVMACDH-LCYFTJDESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1ccccc1
InChIKey: BVONHINTCXADCU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 708.8, ALogP 4.97, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)COCc1ccccc1
InChIKey: SFORRVNMTYAPLQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 708.8, ALogP 5.49, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: XEFHBSLLSUQSHE-ZROIWOOFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.29, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-PEZBUJJGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR alpha
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]cnc23)cc1
InChIKey: XQWCSGWUJUEAQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc(C(C)C)c1O
InChIKey: OHYZPHUXMLDXTQ-NVMNQCDNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 355.87, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: SYFAEBVHHBJQER-XFFZJAGNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.68, ALogP 3.16, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-FLIBITNWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by ELISA-based kinase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): C/C(=C1\C(=O)Nc2ccccc21)c1ccc(N2CCCCC2)cc1
InChIKey: DNHCCOIAADOQFR-HMMYKYKNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: CVNRNJTZYYQYLI-DHDCSXOGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.84, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ncc23)cc1
InChIKey: WYGBVOBBNUHWLX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68