lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIKey: TUGCMTGUHLKFST-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.38, ALogP 4.84, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2Cc2ccccc2)cc1
InChIKey: SWGHJDKSYINUDL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.41, ALogP 5.01, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIKey: AQZITIDJRSGDHD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.83, ALogP 5.35, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIKey: GYWMWZAYFOVADJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.38, ALogP 5.72, HBA 3, HBD 2, PSA 58.95, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIKey: DFWQXJGFAXOQFL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.28, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIKey: WJKIQMLMTOSNHN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.37, ALogP 4.98, HBA 3, HBD 2, PSA 58.95, QED 0.59
Compound (SMILES): CSc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2Cc2ccccc2)cc1
InChIKey: ZLLQSURPQGNPPT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.48, ALogP 5.42, HBA 4, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)cc1
InChIKey: WAWFFWAJABODIS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.36, ALogP 4.52, HBA 3, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(Cl)cc2)n(CC(F)(F)F)n1
InChIKey: RLVXYFXRWPRDDM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.78, ALogP 4.87, HBA 3, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n(CC(F)(F)F)n1
InChIKey: TZRXUBZFLCGBEA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.33, ALogP 5.23, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(F)c2)n(CC(F)(F)F)n1
InChIKey: LKMCYAKQUCOEKN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.32, ALogP 4.35, HBA 3, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C3CC3C)nn2CC(F)(F)F)ccc1F
InChIKey: OZNVAQFXGNOYPW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.35, ALogP 4.66, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIKey: JJGXXKFMWXTDDS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 374.31, ALogP 4.49, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCCCC1c1nnn[nH]1
InChIKey: ZLRWOMPEFRVEGD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.44, ALogP 2.18, HBA 6, HBD 1, PSA 104.73, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VSWDTAUHSHNDKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of purified human N-terminal His-tagged PK-R by LDH-coupled continuous assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 305.34, ALogP 4.34, HBA 2, HBD 2, PSA 74.72, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MAKVXIUNQHYAPX-UPKUDDMJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1107.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: PXWQVOUQYPMEME-NMZKVUILSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1094.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C#Cc3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MZOKCLGAIIRHDG-KHFWCYFCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1088.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(CCc3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MRQUIOMXZIGPPW-KHFWCYFCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1092.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(=O)Nc3nc4cc(C(=O)N[C@H]5C[C@@H](C(=O)N[C@@H]6CCCc7ccccc76)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C5)ccc4s3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: SYZOGRWMVSXFBX-OVCCXHLHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1164.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(=O)Nc3ncc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)o3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: VYZMHQWZWYAOIA-QLYDQGARSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1098.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: LDVMHSURAWAEBW-YUTDAYPPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1078.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c3ccccc3F)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: SUVGZSPIXFUCLS-NQFXVQPCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1070.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H](COC)c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: XZWQAFLMOTZHHO-DFNGJWONSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1082.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](COC)c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: XZWQAFLMOTZHHO-UICOXBBFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1082.4
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: IKNZTCAURQRTCY-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: MWPKBYPHINXLGS-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: AIHHSLLQSRUQIA-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00 +/- 0.24 uM)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: DQVUCDBOFDTXMU-LALXJTNGSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin)
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 624.64, ALogP 6.75, HBA 7, HBD 1, PSA 85.28, QED 0.08
Compound (SMILES): O=C(C[C@@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5)NCc1ccccc1
InChIKey: KOJNFNUNONTHEO-MYIIYREOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): O=C1C[C@@H]2N(CN1Cc1ccccc1)[C@@]13CC[C@]2(O)C2Oc4c(O)ccc5c4C21CCN(CC1CC1)C3C5
InChIKey: VBFLGDLOFOLPOG-HWRSHNTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 513.64, ALogP 2.77, HBA 6, HBD 2, PSA 76.48, QED 0.66
Compound (SMILES): O=C(C[C@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5)NCc1ccccc1
InChIKey: KOJNFNUNONTHEO-WHGNQHRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): O=C1C[C@H]2N(CN1Cc1ccccc1)[C@@]13CC[C@]2(O)C2Oc4c(O)ccc5c4C21CCN(CC1CC1)C3C5
InChIKey: VBFLGDLOFOLPOG-PUKDPIPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 513.64, ALogP 2.77, HBA 6, HBD 2, PSA 76.48, QED 0.66
Compound (SMILES): Oc1ccc2c3c1OC1C34CCN(CC3CC3)C(C2)[C@]42CC[C@@]1(O)C=N2
InChIKey: BCCHLIMVXZLMOY-MZLSZBLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 352.43, ALogP 1.78, HBA 5, HBD 2, PSA 65.29, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: UDWHXUFQPRIEMX-CYHLOYCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 471.56, ALogP 2.79, HBA 6, HBD 3, PSA 94.39, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: MMNHYWPAMYAKGY-SIOBRPEXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 485.58, ALogP 2.47, HBA 6, HBD 3, PSA 94.39, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: HKIHGXVMQLQUIN-LBWTYPISSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 499.61, ALogP 2.51, HBA 6, HBD 3, PSA 94.39, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: KQCZRKVLDBJORC-YRQYNMHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: KQCZRKVLDBJORC-KLGLPFMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)cc(OC)c1OC
InChIKey: WFZZPLAPENBNIY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.5, ALogP 3.85, HBA 6, HBD 1, PSA 55.85, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC
InChIKey: BHUXVRVMMYAXKN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1ccnc2ccccc12
InChIKey: DRLYQGOJGGELFQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1-c1ccnc2ccccc12
InChIKey: OWGBNDVAAXWRCD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1cccc2ncccc12
InChIKey: DXOUGEWPGDMNOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): COc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(OC)c1OC
InChIKey: OTMZESJOOWWVGH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.52, ALogP 3.5, HBA 8, HBD 1, PSA 73.15, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
InChIKey: HCVDCGIODJNTBK-XXBGQOOISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.84, ALogP 4.29, HBA 8, HBD 4, PSA 174.64, QED 0.24
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc7ccc(O)cc7)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MRLIFJCZAUTLHT-MEUAIOMFSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells compound preincubated for 1 hr measured after 48 hrs by prime/wash assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 3792.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZOUGZMCNBOSPLR-NSEFGRBJSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 3920.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PNZWTFKZPLGGHC-ZPDGMRAJSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 3962.48
Compound (SMILES): C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PVHRDHQISONLPC-WHKHFNMHSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells compound preincubated for 1 hr measured after 48 hrs by prime/wash assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 4002.54
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PMMNLTALVIGSKT-JRPWYRBESA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 3962.48
Compound (SMILES): C=CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WRLXEBRWYKLTIW-DAZBDNLDSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 4002.54
Compound (SMILES): C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YBJHOFZXOIUDGN-CSMAQSJKSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 4002.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCCC3)n2)c1
InChIKey: WTZBQRKRMSBFEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 6.04, HBA 3, HBD 2, PSA 57.26, QED 0.56
Compound (SMILES): CN(C)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: WABPNSCYWRNHEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: EC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 366.85, ALogP 5.11, HBA 3, HBD 2, PSA 57.26, QED 0.67
Compound (SMILES): CCCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: CQQJSPNPVOSJDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.91, ALogP 6.26, HBA 3, HBD 3, PSA 66.05, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(NC3CCCC3)n2)c1
InChIKey: GAHMZSAIQOMSRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 6.4, HBA 3, HBD 3, PSA 66.05, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: PXMOQRJLYRZDOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.84, ALogP 5, HBA 3, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: RDOXDMVBYJSLFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.44, ALogP 5.13, HBA 3, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: HWIMBWAXFAEZQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 4.86, HBA 4, HBD 2, PSA 81.05, QED 0.67
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc(OC)c1OC
InChIKey: WGHYZMUZGXWEMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 5.02, HBA 6, HBD 2, PSA 84.95, QED 0.53
Compound (SMILES): O=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: NWCZTJUYWYAZKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.34, ALogP 6.3, HBA 3, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: GRNQOAOSBOXSJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.34, ALogP 6.3, HBA 3, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: RLMOROYTWQUPHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.88, ALogP 5.04, HBA 4, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
InChIKey: VQOCBFYUDSBDCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 617.52, ALogP 8.02, HBA 5, HBD 1, PSA 50.16, QED 0.23
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)C1Cc1ccc(F)cc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZPZJSZPTHASPGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 610.56, ALogP 5.03, HBA 5, HBD 3, PSA 138.67, QED 0.27
Compound (SMILES): CCc1ccc(Cn2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: ZRIRUJHVTQMQLQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.47, ALogP 2.29, HBA 7, HBD 4, PSA 143.72, QED 0.32
Compound (SMILES): CCCCCn1cc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)nn1
InChIKey: JWICZUZAQFBYCG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.43, ALogP 1.87, HBA 7, HBD 4, PSA 143.72, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: RDRIWSVUADCOIA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 432.41, ALogP 3.05, HBA 6, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: KDCAOJUCTNZIPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.41, ALogP 2.75, HBA 7, HBD 4, PSA 148.27, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: QQZRHZRWMMJCAU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 436.38, ALogP 2.88, HBA 6, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIKey: ONZDQUQGLVVPEN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 452.83, ALogP 3.39, HBA 6, HBD 4, PSA 139.04, QED 0.36
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: OURWRKRFAJCZAV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.38, ALogP 3.76, HBA 6, HBD 4, PSA 139.04, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: XPFFOKDJCDPXEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.38, ALogP 3.64, HBA 7, HBD 4, PSA 148.27, QED 0.31
Compound (SMILES): CCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: CMHIRZWYQCZMIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): CC(C)c1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: LJOJKDPJECUQMO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 460.47, ALogP 3.86, HBA 6, HBD 4, PSA 139.04, QED 0.33
Compound (SMILES): CCCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: ALDJYICSAXWYET-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 460.47, ALogP 3.69, HBA 6, HBD 4, PSA 139.04, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: GHEIWXPSGFFNDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 2973 nM (pChEMBL 5.53000020980835)
Descriptors: MW 443.4, ALogP 2.61, HBA 7, HBD 4, PSA 162.83, QED 0.36
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccco3)n2)cc1)COP(=O)(O)O
InChIKey: NDTGDISEGQCNIK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.35, ALogP 2.33, HBA 7, HBD 4, PSA 152.18, QED 0.39
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3cccs3)n2)cc1)COP(=O)(O)O
InChIKey: VXJMDLOBAFVBJN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.42, ALogP 2.8, HBA 7, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: JJWUZQCFSYPLRY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.44, ALogP 2.97, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: HWEUOGCBOUCSRY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 899.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.44, ALogP 2.67, HBA 7, HBD 4, PSA 148.27, QED 0.32
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(Cc3ccc(F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: ROWLEXIRBHVEMB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.4, ALogP 2.8, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(Cc3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIKey: YUAGZXYQWHROPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 466.86, ALogP 3.32, HBA 6, HBD 4, PSA 139.04, QED 0.33
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(Cc3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: ZHYKYMFLSZLWRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.41, ALogP 3.68, HBA 6, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): CC(C)c1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: LIAGRICKDAADST-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.49, ALogP 3.79, HBA 6, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): CCCCCc1nc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)co1
InChIKey: CVJJGQMJFYCFTK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 412.42, ALogP 2.81, HBA 6, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): COc1cc(-c2cc(-c3ccc(O)cc3)cnc2N)cc(OC)c1OC
InChIKey: PCGVHKSBFKSOEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): COc1cc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)cnc2N)cc(OC)c1OC
InChIKey: ZPKLGSLFCKFOCY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.5, ALogP 3.4, HBA 7, HBD 2, PSA 112.77, QED 0.59
Compound (SMILES): COc1cc(-c2cc(-c3cccc(N4CCNCC4)c3)cnc2N)cc(OC)c1OC
InChIKey: CGAOZJWPBAWCGJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC
InChIKey: SJOCBUINMBQCTH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc1OC
InChIKey: YDGAIFLOOACQIQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.49, ALogP 3.42, HBA 6, HBD 2, PSA 72.64, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: ZRCZZPPDWCVIOL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 3.42, HBA 6, HBD 2, PSA 72.64, QED 0.7
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: KJNIOOMNMIFBHV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 360.46, ALogP 3.42, HBA 5, HBD 2, PSA 63.41, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1ccc2c(c1)OCCO2
InChIKey: VSJMBQDPKOGFLY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.47, ALogP 3.18, HBA 6, HBD 2, PSA 72.64, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: RKDQGZMGXVSYJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.52, ALogP 4.19, HBA 5, HBD 2, PSA 63.41, QED 0.69