lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccncc4)c(O)ccc3c2)c1
InChIKey: LQVXBXGVWKFEJF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1
InChIKey: UUOAAGDQRNIMNN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 19040 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.37, ALogP 5.29, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: DMEBSJDKEXDYPF-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 327.38, ALogP 5.17, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: FRZBNIHVXARHST-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 405.48, ALogP 4.96, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-IEBWSBKVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B-mediated hydrolysis of cGMP after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-PKOBYXMFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B-mediated hydrolysis of cGMP after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: KWKMYGPZQBMLGC-ZETCQYMHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant C-terminal His6-tagged human JAK2 (808 to end residues) expressed in baculovirus infected SF21 insect cells using Tyr 1054/1055 biotinylated peptide as substrate after 60 mins by Alphascreen assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 364.77, ALogP 2.71, HBA 8, HBD 3, PSA 113.53, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC1(C)CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: KQDFWEOLSLYTJB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 453.68, ALogP 4.34, HBA 6, HBD 2, PSA 56.56, QED 0.72
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VQPNXBFJBVXIBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP receptor expressed in CHO-K1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 470.03, ALogP 6.61, HBA 4, HBD 1, PSA 41.29, QED 0.47
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: KZTUYUYFDWCBMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.04, ALogP 6.47, HBA 4, HBD 1, PSA 41.29, QED 0.49
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CNCC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MEBYDATXPNEUSM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki > 577 nM (pChEMBL 6.238999843597412)
Descriptors: MW 451.66, ALogP 3.8, HBA 6, HBD 2, PSA 56.56, QED 0.74
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CN(Cc6ccccc6)CC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: ISIVFOIKEDCWTH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 541.78, ALogP 5.72, HBA 6, HBD 1, PSA 47.77, QED 0.43
Compound (SMILES): COC(=O)C1(N2CCC(n3c(N4CCN(C)CC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: JEJYQYUPGBHILH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.66, ALogP 4.08, HBA 7, HBD 0, PSA 53.84, QED 0.63
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CC1
InChIKey: KKZDLJLLJLHPRT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.65, ALogP 3.9, HBA 6, HBD 1, PSA 47.77, QED 0.78
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: ZFBVHBCZNNALTI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 439.65, ALogP 3.95, HBA 6, HBD 2, PSA 56.56, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2(CO)CCCCCCC2)CC1
InChIKey: IHTVZEPWUCPDDH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.5, ALogP 3.44, HBA 4, HBD 2, PSA 61.26, QED 0.88
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: PFUKSWGPHRDSII-WIYYLYMNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B-mediated hydrolysis of cGMP after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: LVGFRMIIXODOEQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 562.58, ALogP 6.34, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc(Cl)c4ccccc34)nn2)cc1
InChIKey: SFPAQPMKUYAZGZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 581.03, ALogP 7.3, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: XKVWTVIOHRIVIZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 546.58, ALogP 6.64, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): COc1ccc2nc(NC(=O)CCCn3cc(-c4c(-c5cccc(C)c5)oc5cc(O)c(C(=O)O)cc45)nn3)sc2c1
InChIKey: BEWNGQMBEVZWOA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 583.63, ALogP 6.11, HBA 10, HBD 3, PSA 152.6, QED 0.18
Compound (SMILES): COC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4ccc(Cl)c5ccccc45)nn3)c(-c3ccccc3)oc2cc1O
InChIKey: VIQIQUWPONEFLM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 581.03, ALogP 7.08, HBA 8, HBD 2, PSA 119.48, QED 0.18
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP
Measurement: IC50 = 8055 nM (pChEMBL 5.090000152587891)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(F)ccc1C(F)(F)F
InChIKey: BINXNLWGCFGBLQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.29, ALogP 3.89, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F
InChIKey: KSWPVLJUULLKJR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 3.16, HBA 4, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: LEYNTKLXQDXVGJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.37, ALogP 3.82, HBA 3, HBD 2, PSA 65.2, QED 0.66
Compound (SMILES): O=CN1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: IKLXBNGCTJXQCF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.44, ALogP 3.03, HBA 4, HBD 2, PSA 85.51, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCOCC2)ccc1C(F)(F)F
InChIKey: DPLZZZQSNRTCJY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.41, ALogP 3.59, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIKey: OUPXSLGGCPUZJJ-SARDKLJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor by radioligand displacement assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1393.68
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1E receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1E receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1E receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1E receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement radioligand form dopamine D3 receptor in rat olfactory tubercle by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: DWTYHCYVKJONSP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of radioligand binding to human adrenergic alpha1d receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.95, ALogP 6.18, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1Cl
InChIKey: ZQBPXBADOJMCRU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.99, ALogP 6.78, HBA 5, HBD 1, PSA 68.53, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc12
InChIKey: LPXSAPLUDNTXOW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [11C]PK11195 from mixed affinity binding site of TSPO in human brain membrane homogenate by scintillation counting
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.47, ALogP 4.58, HBA 5, HBD 0, PSA 85.45, QED 0.24
Compound (SMILES): CN(C#N)N(C)C(=O)CNC(=O)OCc1ccccc1
InChIKey: ARKFDHGHDFNOKH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 276.3, ALogP 0.7, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: VBSLEKWOYZVSCO-NSHDSACASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 290.32, ALogP 1.09, HBA 5, HBD 1, PSA 85.67, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UTUSRLWZFBUDAM-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 318.38, ALogP 1.72, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: ARWSHTCIMVGBCQ-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.46, ALogP 2.37, HBA 7, HBD 2, PSA 127.39, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: KFTMZNIURYIOKI-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.56, ALogP 3.79, HBA 8, HBD 2, PSA 127.39, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: KQYFHIPAAHRARB-ZFWWWQNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: SCCNQBNFEHNRCO-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 372.47, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.45
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: XWMOCHXKDCBQPV-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 382.42, ALogP 2.02, HBA 6, HBD 2, PSA 105.9, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: JESRGSWARNNMLP-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 331.42, ALogP 1.69, HBA 4, HBD 2, PSA 88.47, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: CLOALCKDNZPWBO-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 317.39, ALogP 2.01, HBA 4, HBD 2, PSA 88.47, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: LRGPAVMYPWWORG-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 413.48, ALogP 2.05, HBA 7, HBD 2, PSA 127.39, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: MWBPTVRPPPPZPG-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.58, ALogP 3.47, HBA 8, HBD 2, PSA 127.39, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: BUKNXMUGAFKJMC-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 438.51, ALogP 3.64, HBA 7, HBD 3, PSA 132.94, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: FCAAVWUXVKZIMW-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 423.5, ALogP 3.25, HBA 7, HBD 2, PSA 120.91, QED 0.54
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: YTRUVEXJHJGKRP-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 437.53, ALogP 3.59, HBA 7, HBD 1, PSA 112.12, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: AUPZRAAKTGPDLC-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 452.54, ALogP 3.4, HBA 8, HBD 1, PSA 115.36, QED 0.32
Compound (SMILES): CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: VQKRNTTUZDCHOZ-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 466.57, ALogP 3.74, HBA 8, HBD 0, PSA 106.57, QED 0.28
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT by TR-FRET based LanthaScreen assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-RRNHBABESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT by TR-FRET based LanthaScreen assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: NBOJHRYUGLRASX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.47, ALogP 5.77, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as kinact/Ki ratio incubated for 1 min in presence of glutamate dehydrogenase by 384-well format microplate reader assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: HCZQIIVHWYFIPW-LMLFDSFASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 233.31, ALogP -1.06, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: KRNOSIJCJVCXKU-WRWGMCAJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: MBQCNYZEYQQTEE-YVECIDJPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 261.36, ALogP -0.28, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: VGSQNAQYXKTCLP-XJFOESAGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): Cc1cc2[nH]c(-c3ccccc3)cc(=O)n2n1
InChIKey: FZLIHGWFGWQVFH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: CUHDMEXRHJPGHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor by GTPgammaS binding assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 311.72, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: QHOAGSGZOCDBGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor by GTPgammaS binding assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 291.3, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: PDVOMSJUMYNNBT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Agonist activity at human cloned NET expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor by GTPgammaS binding assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1)N1CCCC1
InChIKey: GIVZDASVXCBGBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): CC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GLEVYNXKNNNUSS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 322.33, ALogP 3.9, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIKey: URIDIEFPWLZYEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): O=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F
InChIKey: KSRDECNQNMUKOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.34, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1
InChIKey: UHTWSBHKNUALPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1
InChIKey: GWGLGISJEZMMGU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): CN1CCc2c(C(F)(F)F)nn(-c3ccc(CN4CCCC4=O)cc3)c2C1
InChIKey: ZIPGXLPLMWBESM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 3, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QVBNXGNXRIPRPX-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 740.95, ALogP 3.83, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: DFQPGELUWSIWCI-PDHQKIGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 683.89, ALogP 4.72, HBA 6, HBD 4, PSA 145.07, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XYWSGXJRLJYNDA-DJDPXSJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 641.81, ALogP 3.55, HBA 6, HBD 4, PSA 145.07, QED 0.24
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: KUBFMPDEEMIMDT-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 758.94, ALogP 3.97, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KLGSIEGKQXHQIC-VECIQGBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 733.31, ALogP 3.31, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: NBCAOCVSBZCMGG-PDHQKIGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 718.34, ALogP 5.37, HBA 6, HBD 4, PSA 145.07, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BUGZBENJTIQSLX-NRMCGMLCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 676.26, ALogP 4.2, HBA 6, HBD 4, PSA 145.07, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: TYSGVXSEKGDKQO-VECIQGBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 716.86, ALogP 2.8, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BLZCMPIPJYNCCB-YZBUDRBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 804.96, ALogP 4.25, HBA 7, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: VOUSYZRDPWNPDY-YZBUDRBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): C=C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: UALHALHFFQFXIQ-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase P119S/T165A mutant
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.19, ALogP 0.2, HBA 10, HBD 5, PSA 223.91, QED 0.23
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: YEBKYXHNDLEMKJ-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 1.23, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: ZMVJQRPQBABDLO-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.9, ALogP 3.37, HBA 5, HBD 3, PSA 74.85, QED 0.61
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation at 0.2 uM by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1
InChIKey: AXMKFPDKHLZNID-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1
InChIKey: LGNVIXULXLACQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 343.38, ALogP 4.99, HBA 4, HBD 2, PSA 62.58, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1
InChIKey: UUOAAGDQRNIMNN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 328.37, ALogP 5.29, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: DMEBSJDKEXDYPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.38, ALogP 5.17, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: FRZBNIHVXARHST-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.48, ALogP 4.96, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-IEBWSBKVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B-mediated hydrolysis of cAMP after 30 mins by fluorescence polarization assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-PKOBYXMFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B-mediated hydrolysis of cAMP after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC1(C)CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: KQDFWEOLSLYTJB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.68, ALogP 4.34, HBA 6, HBD 2, PSA 56.56, QED 0.72
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: KZTUYUYFDWCBMR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.04, ALogP 6.47, HBA 4, HBD 1, PSA 41.29, QED 0.49
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CNCC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MEBYDATXPNEUSM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.66, ALogP 3.8, HBA 6, HBD 2, PSA 56.56, QED 0.74
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CC1
InChIKey: KKZDLJLLJLHPRT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.65, ALogP 3.9, HBA 6, HBD 1, PSA 47.77, QED 0.78
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: ZFBVHBCZNNALTI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.65, ALogP 3.95, HBA 6, HBD 2, PSA 56.56, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2(CO)CCCCCCC2)CC1
InChIKey: IHTVZEPWUCPDDH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP receptor expressed in CHO-K1 cells after 45 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.5, ALogP 3.44, HBA 4, HBD 2, PSA 61.26, QED 0.88
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: PFUKSWGPHRDSII-WIYYLYMNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B-mediated hydrolysis of cAMP after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: LVGFRMIIXODOEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 562.58, ALogP 6.34, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc(Cl)c4ccccc34)nn2)cc1
InChIKey: SFPAQPMKUYAZGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 581.03, ALogP 7.3, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: XKVWTVIOHRIVIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 546.58, ALogP 6.64, HBA 7, HBD 3, PSA 130.48, QED 0.19