lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: MFSZOBJUKVEFJA-JNDXSTKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 703.03, ALogP 8.76, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: ULGJWNIHLSLQPZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 537.54, ALogP 7.62, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIKey: BGQKPFJETYONAB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.64, ALogP 5.93, HBA 4, HBD 3, PSA 79.04, QED 0.23
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Cl)nc2c(N)nc(F)nc21
InChIKey: NANFVDQWIFFKGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.85, ALogP 3.22, HBA 7, HBD 1, PSA 88.08, QED 0.37
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: SUPVGFZUWFMATN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.38, ALogP 3.28, HBA 9, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: VYBPWFTWAKMZPZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 364.33, ALogP 4.95, HBA 4, HBD 0, PSA 53.98, QED 0.51
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1F
InChIKey: GXKGSEUULCEOTM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: OSCYWEXJFANEJM-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 384.85, ALogP 0.14, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OCO4)n2)c1
InChIKey: VCQYSCPNENRBFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 348.36, ALogP 3.57, HBA 6, HBD 2, PSA 85.37, QED 0.75
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NVETZYIXXYETLA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): CCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: PDMSMXBVRXSPDS-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.49, ALogP 5.77, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: MWGWLDJLENCVRQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 465.38, ALogP 3.44, HBA 9, HBD 2, PSA 100.11, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc(-c4cnco4)c3)n2)c1
InChIKey: NJENIOUMKVKNRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.4, ALogP 4.5, HBA 6, HBD 2, PSA 92.94, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: JMSHSEQKUVZWNO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NECZJXMKLZJLMV-NFPFDFKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 787.19, ALogP 11.1, HBA 4, HBD 2, PSA 64.68, QED 0.18
Compound (SMILES): O=C(/C=C/C(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: KMSZGLIUADZKCJ-WHUDDJIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 701.01, ALogP 8.54, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: UAUZBZZLEWYDFT-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.88, ALogP 0.38, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2CCCC[C@@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: YCQGSXHCEZEBGW-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.57, ALogP 4.15, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2
InChIKey: QMECPMOWMNRLSL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2946 nM (pChEMBL 5.53000020980835)
Descriptors: MW 321.42, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)cc1OC
InChIKey: VVMYJVKNHBSETM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.41, ALogP 3.86, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCCC(C)C)[C@@H](O)[C@H]1O
InChIKey: NEZROWUWNJMYCW-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 414.92, ALogP 1.02, HBA 9, HBD 4, PSA 125.19, QED 0.52
Compound (SMILES): COc1ccc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)c(OC)c1
InChIKey: MVRQJAIGNAEYLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.41, ALogP 3.86, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IJTBMFYXAKZFBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.8, ALogP 4.5, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIKey: NNXPYYPDXHQYMI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 498.67, ALogP 6.32, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21
InChIKey: BZOAIOKTNVREBR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.8, ALogP 2.93, HBA 7, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KABKYYFLUWTYIC-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N#Cc1ccccc1-c1cc(F)cc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: BKFSRIWWQZTOIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2I)nc2c(N)nc(F)nc21
InChIKey: DLZALBVCWWQWAJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.3, ALogP 3.17, HBA 7, HBD 1, PSA 88.08, QED 0.23
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCC(N(C)C)C3)cc12
InChIKey: KKUKXCAEBJCOGI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.47, ALogP 1.91, HBA 6, HBD 1, PSA 60.82, QED 0.78
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCNCC3)cc12
InChIKey: MLKIIIBNUUTPGV-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 330.41, ALogP 1.17, HBA 6, HBD 2, PSA 69.61, QED 0.74
Compound (SMILES): O=C(O)C(O)c1ccccc1.Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3
InChIKey: CBWUCCIELNNDND-DHMLMYTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.47, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)C(O)c1ccccc1.Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CC1)CC3
InChIKey: NGOYTASSZZSEAY-MFASIEQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: VAFOYDSKVKJZEN-OXGMEHGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 763.03, ALogP 7.98, HBA 8, HBD 1, PSA 88.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccccc1
InChIKey: KQRGFLVMMWWNDC-JEDFLWLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.8, ALogP 8.18, HBA 5, HBD 0, PSA 55.84, QED 0.14
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCCOc3ccccc3)n2)c1
InChIKey: UHEGFFPCYMLGKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 348.41, ALogP 3.59, HBA 5, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1cccc(Cl)c1)CC2
InChIKey: BBZODMYGPMHQCJ-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(Cl)c(Cl)c1)CC2
InChIKey: ACWCTXXNGOIDBY-REWPJTCUSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.43, ALogP 5.45, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2c1
InChIKey: MQAYMGGTPIYIHD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 519.09, ALogP 6.59, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): COc1ccc2cnn(C[C@H](C)N)c2c1
InChIKey: WSEWULCWBQDNEH-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 205.26, ALogP 1.39, HBA 4, HBD 1, PSA 53.07, QED 0.82
Compound (SMILES): Cc1c(O)ccc2cnn(C[C@H](C)N)c12
InChIKey: UFWMKRXWOOOKPI-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 205.26, ALogP 1.4, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(F)c21
InChIKey: TZBBLWXEAUOTGZ-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 209.22, ALogP 1.23, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(OC)c1OC
InChIKey: XHHWYSOCWRJUGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.43, ALogP 3.87, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccccc3)n2)c1
InChIKey: MKRMZWIJCMWBDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.35, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCNc3c4c(nc5cccc(Cl)c35)CCCC4)c2c1
InChIKey: LSGATBLIVMZRBG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 519.09, ALogP 6.59, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OCCCO4)n2)c1
InChIKey: SNZNFJNCSRVWJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.42, ALogP 4.01, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: WLHRDALLBOSVLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 309.37, ALogP 4.85, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c2c1
InChIKey: HSPZASVVTPKCGM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 567.56, ALogP 7.63, HBA 4, HBD 3, PSA 79.04, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc(-c3ccco3)[nH]n2)CC1
InChIKey: LPYJYJNIIRKQSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.52, ALogP 3.01, HBA 6, HBD 2, PSA 86.63, QED 0.51
Compound (SMILES): NCCn1ncc2ccc(O)cc21
InChIKey: RVQKKYXTHSVLLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 177.21, ALogP 0.7, HBA 4, HBD 2, PSA 64.07, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc4c3OC(F)(F)C(F)(F)O4)n2)c1
InChIKey: LDSWLRCAVNUBMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.35, ALogP 4.8, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): COc1ccc(OCCNc2cncc(-c3cccc(NC(C)=O)c3)n2)cc1
InChIKey: GRJCMBQOXBJUJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 378.43, ALogP 3.6, HBA 6, HBD 2, PSA 85.37, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CC[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIKey: LXFIOZSRMYVFHN-YTLHQDLWSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Activity against human EAAT3 transfected in HEK293 cells
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 199.21, ALogP -0.23, HBA 3, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): COc1cc(CNc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(OC)c1OC
InChIKey: LLXKKDSZHADWJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 408.46, ALogP 3.74, HBA 7, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): Cc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: JFZWYCKQERNEBJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: WCJGWNYPOLQBKZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin)
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 496.01, ALogP 7.56, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NN(C)c3ccccc3)n2)c1
InChIKey: DHWSDQAWLZEOQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.4, ALogP 3.57, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): c1ccc2[nH]c(-c3cnccn3)nc2c1
InChIKey: RUDHSKFULPGCLM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cn1c(-c2cscn2)nc2ccccc21
InChIKey: CSAHSZPPHOXJAP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 215.28, ALogP 2.7, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1
InChIKey: BPMOXLBZGFFVMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 3.63, HBA 8, HBD 1, PSA 96.62, QED 0.36
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCBr)cc1OC2(C)C
InChIKey: RJPGJHLVEUSRRA-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.42, ALogP 6.85, HBA 2, HBD 1, PSA 29.46, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)C(=O)OC4)n2)c1
InChIKey: BOJDCYLXQYKJPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.37, ALogP 3.52, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): CC(C)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: JPPCGDGMQGJGQK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.33, ALogP 2.86, HBA 8, HBD 2, PSA 100.11, QED 0.29
Compound (SMILES): c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: KFRUKJKGQSVNAD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QNRYHDKBHDCJAD-ZTYOUPSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JPMMQQWPKSNQLI-LKCKTBJASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.78, ALogP -0.86, HBA 9, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KQEDWUPJFFHILG-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 358.81, ALogP -0.4, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccc(F)c(Cl)c3)n2)c1
InChIKey: DXCYGLXVGWPKEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.81, ALogP 4.51, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: SABYITLYKSVAAD-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): c1csc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXCGVPNWMZKOER-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): c1coc(-c2nc3ccccc3[nH]2)c1
InChIKey: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.2, ALogP 2.82, HBA 2, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): C[C@@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc5ccccc5oc4=O)CC3)c2c1
InChIKey: HNQJFNMZAOAKHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 476.53, ALogP 3.28, HBA 8, HBD 1, PSA 101.05, QED 0.31
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc45)CC3)oc12
InChIKey: DTQBVMPAFWTCFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.55, ALogP 3.72, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): COc1ccc2ccnc(N3CCN(CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)c2c1
InChIKey: IKWFRNZOZWEGCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 488.59, ALogP 4.33, HBA 7, HBD 1, PSA 80.07, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccccn3)n2)c1
InChIKey: KBTGWRVIMPDTFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.11, HBA 5, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1
InChIKey: CWNXARPODKGZCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 450.5, ALogP 2.7, HBA 9, HBD 1, PSA 109.76, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cccc(OC)c3o2)CC1
InChIKey: RZJRKBKBJHIRPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.54, ALogP 3.78, HBA 6, HBD 1, PSA 67.18, QED 0.51
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5noc(C)n5)c4)CC3)c2c1
InChIKey: ZPVPYUKSPMCCQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 3.53, HBA 9, HBD 1, PSA 109.76, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCCCc3ccccc3)n2)c1
InChIKey: NBTVCGJHKNPKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 346.43, ALogP 4.15, HBA 4, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(N5CCOCC5)c4)CC3)c2c1
InChIKey: DNZUVQAJHJARBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.61, ALogP 3.01, HBA 8, HBD 1, PSA 83.31, QED 0.46
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-n5ccnc5)c4)CC3)c2c1
InChIKey: YSIFTTPUSXNYII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.35, HBA 8, HBD 1, PSA 88.66, QED 0.37
Compound (SMILES): C[C@@](N)(CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O
InChIKey: KPWIKEPVWRXDHZ-MUUNZHRXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding potency at human S1P1 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 607.65, ALogP 5.89, HBA 10, HBD 4, PSA 196.1, QED 0.05
Compound (SMILES): CCCCCCCCCCC(C)C1(C)SC(O)=C(C)C1=O
InChIKey: QJVVGKLFUOHZDC-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.52, ALogP 6.02, HBA 3, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc(-c5ccco5)[nH]n4)CC3)c2c1
InChIKey: MQCABDUKZLMPQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 464.53, ALogP 3.15, HBA 8, HBD 2, PSA 112.66, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1
InChIKey: XRZGFBAAWMVHMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccccc1
InChIKey: JMYXUNDVJSFZGO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.4, ALogP 4.23, HBA 5, HBD 1, PSA 86.49, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: TXTKXFOMRHZRLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.39, ALogP 3.62, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1
InChIKey: XACDTORTLZTQDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 460.54, ALogP 3.11, HBA 8, HBD 1, PSA 96.62, QED 0.4
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: DDFVILDYNDAEIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 452.51, ALogP 2.9, HBA 8, HBD 1, PSA 89.3, QED 0.52
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(N5CCOCC5)cc4)CC3)c2c1
InChIKey: DTUIKCYPLPUCPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 493.61, ALogP 3.01, HBA 8, HBD 1, PSA 83.31, QED 0.46
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1
InChIKey: VAEZCFWPDODBFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 474.57, ALogP 3.35, HBA 8, HBD 1, PSA 88.66, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nccnc3c2)CC1
InChIKey: WQWLYKDRIFAQER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 419.53, ALogP 2.97, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S
InChIKey: PYMIGJNOWTVJSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 464.72, ALogP 7.35, HBA 2, HBD 1, PSA 32.34, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: UBPODDPFCZVNDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.5, ALogP 2.76, HBA 6, HBD 1, PSA 63.27, QED 0.67
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(Cl)c21
InChIKey: VCXUEWRCJZWCJB-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 225.68, ALogP 1.74, HBA 4, HBD 2, PSA 64.07, QED 0.82
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(I)c21
InChIKey: NTWCUBZMEYKYQE-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 317.13, ALogP 1.69, HBA 4, HBD 2, PSA 64.07, QED 0.83
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4[nH]nc5ccccc45)CC3)oc12
InChIKey: RZKVFRDPHKJKDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 447.54, ALogP 3.65, HBA 6, HBD 2, PSA 86.63, QED 0.4
Compound (SMILES): C[C@@](N)(CCc1ccc(OCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O
InChIKey: GQKMKQZYHICVOC-RUZDIDTESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding potency at human S1P3 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.56, ALogP 4.72, HBA 10, HBD 4, PSA 196.1, QED 0.07
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3cc(C)on3)n2)c1
InChIKey: UJOLEAOYRSZYCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 323.36, ALogP 3.01, HBA 6, HBD 2, PSA 92.94, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3cc(C)[nH]n3)n2)c1
InChIKey: GIHLYUUIMBKART-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 322.37, ALogP 2.75, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2
InChIKey: XDQQWXJAAYYRMM-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 400.48, ALogP 1.08, HBA 6, HBD 1, PSA 94.9, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2cc(F)ccc2C1
InChIKey: IZKAXKCVSYQXDY-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.42, ALogP 1.2, HBA 4, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): c1ccc(-c2nc3ncc[nH]c-3n2)nc1
InChIKey: SEABXDNEUDFMBH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.2, ALogP 1.37, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1Cc2ccccc2C1
InChIKey: BBFUKEULRYQOAJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 2121 nM (pChEMBL 5.670000076293945)
Descriptors: MW 326.4, ALogP 1.02, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VKFKZRVCMJZWMP-SFHVURJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 1.84, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): C[N+](C)(CC#CCOc1ccon1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: BXBQGCJIUWCZHF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 496.65, ALogP 3.46, HBA 5, HBD 0, PSA 72.64, QED 0.17
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1cc(F)cc(F)c1
InChIKey: WNPMGDQJVLSBMO-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 5532 nM (pChEMBL 5.260000228881836)
Descriptors: MW 350.37, ALogP 1.08, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): c1ccc(-c2nc3c[nH]cnc-3n2)nc1
InChIKey: IKLBKJSFSNHGKO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 197.2, ALogP 1.37, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: ALAZHGPNVAHHCA-DIMJTDRSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 12847 nM (pChEMBL 4.889999866485596)
Descriptors: MW 356.47, ALogP 1.99, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: WGCZSSWSEAXTCL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.25, ALogP 2.89, HBA 7, HBD 1, PSA 88.08, QED 0.26
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIKey: QGPOJWKORWNCCI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.25, ALogP 3.04, HBA 7, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: RDTMWHSWXWEWOF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 251.33, ALogP 3.92, HBA 2, HBD 1, PSA 41.57, QED 0.71