lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VICVZCMBYDYFRR-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 409.41, ALogP -0.97, HBA 10, HBD 4, PSA 147.31, QED 0.4
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QPMWMOJXQPUBBF-BGIGGGFGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP -0.12, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1
InChIKey: PJNOYUGDEFSKQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XYTDRWRAFKROSX-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 454.44, ALogP -0.43, HBA 11, HBD 4, PSA 152.88, QED 0.3
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): CC(=O)N1CCN(C)CC1
InChIKey: YSDBJKNOEWSFGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 142.2, ALogP -0.22, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK by HTRF assay
Measurement: Ki = 636.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAFSPMXSTBOTSN-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.42, ALogP -0.37, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GWUTYPOQNDVGIT-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.44, ALogP -0.36, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ANVULPCYYRRANV-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.41, ALogP -0.23, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KRVCHLIPXSYGHJ-KNVGJEHWSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of GST-tagged human LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 510.79, ALogP 7.63, HBA 4, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XGTCJFHULKEJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.92, ALogP 3.65, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(C#Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: AUEDLHXOLUMDQZ-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 468.55, ALogP 2.7, HBA 5, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WPTDDCGSFHIWLR-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.58, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CDKZODPLDWSATB-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.03, ALogP 3.66, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KAVKWHJDPYCYQA-VNNAKPRGSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of GST-tagged human LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 479.71, ALogP 7.57, HBA 3, HBD 1, PSA 63.33, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XZQRSPNRULVOOC-CZBYLUSZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 554.82, ALogP 8.77, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cncnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZXCSBCTVTJFLOZ-QROXQBBHSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of GST-tagged human LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RZAKJRHDNDQBMI-VNNAKPRGSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of GST-tagged human LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 478.72, ALogP 7.31, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OUSDGHINODPQOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 2629 nM (pChEMBL 5.579999923706055)
Descriptors: MW 546.63, ALogP 3.55, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Activity at methyl transferase activity GLP by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: IGRCWJPBLWGNPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: XFWJNKPDHNMLIO-RDTXWAMCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.51, ALogP 2.87, HBA 7, HBD 1, PSA 88.93, QED 0.7
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-NVHWNKAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1
InChIKey: FVOYQCUKGQGDKH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 294.36, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-LZITZJIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of wild type p53 protein binding to MDM2 in human HCT116 cells by immunoblot analysis
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CC(C)Cn1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: VWYPSWDBTYIGDI-CRAIPNDOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.48, ALogP 3.01, HBA 5, HBD 1, PSA 66.81, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: VBTOPTREEDAWSQ-CXAGYDPISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.48, ALogP 3.88, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): CC(C)n1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: PUGMRQMXTZPAIZ-RHSMWYFYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.45, ALogP 2.94, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: FBJORBQVOXYGJP-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: GXVMSDLIIROULV-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)n(C)n1
InChIKey: LLIYAZFYRUESNK-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.51, ALogP 2.51, HBA 7, HBD 1, PSA 84.63, QED 0.73
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)no1
InChIKey: LRZBUWUBWWKUDL-SJKOYZFVSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.47, ALogP 2.77, HBA 7, HBD 1, PSA 92.84, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2cn3ccccc3n2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: JSAHYUSOARFYAP-DNVCBOLYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.52, ALogP 3.12, HBA 7, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@H]1CN(Cc2ccc3nccnc3c2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-KXBFYZLASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: STXRQVNFUFZKSJ-DNVCBOLYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.49, ALogP 3.47, HBA 5, HBD 1, PSA 66.81, QED 0.76
Compound (SMILES): Cc1cccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIKey: GYKSGQMBFSLYGY-OXQOHEQNSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 391.52, ALogP 3.78, HBA 5, HBD 1, PSA 66.81, QED 0.73
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: HXOYNKLVHFVKKC-RDTXWAMCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.48, ALogP 2.87, HBA 6, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AIHPHWKEGLUENQ-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 4.03, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of DOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed as inhibition of ephrinB2-Fc-induced autophosphorylation incubated for 90 mins prior to ephrinB2-Fc-induction measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): FCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: GLHFPIWMJOHIPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 339.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: KZEWGAHUIUQCHU-MYHRABSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 692.86, ALogP 0.61, HBA 9, HBD 7, PSA 205.74, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FWDMWCQXNFZSCZ-PMUGGPHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
InChIKey: QJTVTVAQRCRXSM-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IAHYHCFVFBNLJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.72, ALogP 6.03, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: XQDRFXUPGZPPOW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IGDSTPGRVUZEAO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 457.62, ALogP 5.68, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LYNLSHMBYBRFTN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.63, ALogP 5.78, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JSLRBQOORJVJEV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.66, ALogP 6.17, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ncncc21
InChIKey: ZOGCPCPBHXLAHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.42, ALogP 3.38, HBA 6, HBD 0, PSA 72.12, QED 0.69
Compound (SMILES): CSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: FNRRHBXSSQNLPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.52, ALogP 4.1, HBA 7, HBD 0, PSA 72.12, QED 0.46
Compound (SMILES): O=C(O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: MREPJQZHXSDMKL-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.25, ALogP 3.14, HBA 2, HBD 1, PSA 49.66, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RQYQDVZKXQROMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.65, ALogP 5.46, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CNc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: GFDZRHZKBRJIGS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.47, ALogP 3.42, HBA 7, HBD 1, PSA 84.15, QED 0.71
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: KSIUPYTYTKLWOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): Fc1ccccc1COc1ccccc1C1CCNCC1
InChIKey: CDVPUDLPRZVZHB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(Oc2cc(F)c(F)cc2C2CCNCC2)cc1
InChIKey: QCGAHDLRCVBZHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki > 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.31, ALogP 4.36, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: MCTIWUDXKBCHRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human A549 cells by wound healing assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): Fc1cccc(C2CCNCC2)c1OCc1ccccc1
InChIKey: ONPYWJJNTLFDAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2)c1C1CCNCC1
InChIKey: WEBWNOZIRPUGTR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: QJRQNVRAJVCSDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2cccc(F)c2)c1
InChIKey: BBYFZRZFESDGLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki > 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccc(F)c(Oc2ccccc2C2CCNCC2)c1
InChIKey: QPPDVPUFQFPJKK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VAXHGPCUAFNAQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 254.33, ALogP 2.89, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Fc1ccc(COc2ccc(F)cc2C2CCNCC2)cc1
InChIKey: DBVKCFHUKVYYIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.35, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(COc2ccc(Cl)cc2C2CCNCC2)cc1
InChIKey: NSKFLKQWPVFAAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.81, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1ccc(OCc2ccc(Cl)c(Cl)c2)c(C2CCNCC2)c1
InChIKey: ROZQUSZIXUCKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 354.25, ALogP 5.18, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Fc1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VWVYZCFGGWGOMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2N2CCNCC2)c1
InChIKey: ZTEDPRVVBLHAKJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): c1ccc(COc2ccccc2N2CCNCC2)cc1
InChIKey: PPQUPQGZDGZYJI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1ccccc1COc1ccccc1N1CCNCC1
InChIKey: XMQIWPUGABPALG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): c1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: YWIYMDPWBAXEKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 253.34, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: BXXRQIARNFYYBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2)c1C1CCNCC1
InChIKey: PTVWULKTBHSTNS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of recombinant NEK1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=C1C(Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIKey: LCJMOOYZLAZDBK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.41, ALogP 4.09, HBA 4, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): Fc1cccc(C2CCNCC2)c1Oc1ccccc1
InChIKey: WWIFVPBPYYVHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at human 5HT1A expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: WLJMFBUPVRQPDQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2cccc(F)c2C2CCNCC2)c1
InChIKey: IMXJQWVQVSZOKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at human 5HT1A expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(F)cc1F
InChIKey: YQANZQCQGNYBAC-MOSHPQCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.48, ALogP 3.5, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): c1ccc(OCc2ccccc2N2CCNCC2)cc1
InChIKey: WLIGTTARDYGFBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1
InChIKey: IGKKFJKUWPDJDR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1F
InChIKey: KETAEAPLSWORIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 304.34, ALogP 2.95, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): c1ccc(N2CCNCC2)c(COc2ccccc2C2CC2)c1
InChIKey: OIRUCIGVEPJTON-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 308.43, ALogP 3.55, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: QHHWSRAVBLCPAI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.79, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2ccc(F)cc2)c1
InChIKey: MUPPOMFFBLBAKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki > 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(OCc2ccccc2C2CCNCC2)cc1
InChIKey: SYLMRMITUMFBTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(OCc2ccccc2C2CCNCC2)c1
InChIKey: LGSKMJOUAMVJKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: XJJHPGZYVOFINN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1ccc(Oc2cccc(F)c2C2CCNCC2)cc1
InChIKey: WPYMMOOTBZOFOZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: OHTXTCNTQJFRIG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 794.04, ALogP 5.1, HBA 8, HBD 4, PSA 175.5, QED 0.12
Compound (SMILES): c1ccc(C(OC2CCN(CCCc3nnn[nH]3)CC2)c2ccccc2)cc1
InChIKey: TZQGXAHOROZEKN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: ARMCPRYGJUZWON-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by luminescence method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.14, ALogP 1.42, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Mutant factor of the compound against kappa[E297K] with Opioid receptor kappa 1 for binding affinity.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIKey: OHIFKDNMHSXJFA-XAOJMSMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO
Measurement: Ki = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.67, ALogP 3.89, HBA 5, HBD 3, PSA 76.04, QED 0.59
Compound (SMILES): CCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: FTMZLSDESAOPSZ-VIFPVBQESA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 213.28, ALogP 1.39, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR127543 from 5-HT1D receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 2655 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2ccccc2)N1
InChIKey: JPHQETJAWFRRBM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.28, ALogP 1.11, HBA 5, HBD 3, PSA 74.8, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIKey: FZRDTEBLFOXQQJ-UUASQNMZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 526.25, ALogP 6.39, HBA 4, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QPMWMOJXQPUBBF-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 mins before addition of Eu-GTP measured after 45 mins by time-resolved fluorometric method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.39, ALogP -0.12, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1
InChIKey: PJNOYUGDEFSKQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28