lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccccc1)N(C)C(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: FSEYAVOCUCTBIZ-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.44, ALogP 4.43, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)NC(CO)c1ccccc1
InChIKey: OQORIVHBMBWOAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.41, ALogP 3.06, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): CC(NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(F)c1
InChIKey: BZMYCBISXGQOME-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: MLRYTAMVJDLBKI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 324.41, ALogP 3.57, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: SIHPKLUMSSJTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Y12-Sox peptide as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 410.27, ALogP 4.85, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
InChIKey: XPXQVLFZWXRRHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Y12-Sox peptide as substrate preincubated for 30 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.29, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: FFQOEZFGIPWURB-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of SH2 domain of GRB2 (unknown origin) using FITC-PSpYVNVQN as substrate preincubated for 15 mins before substrate addition measured after 90 mins by alphascreen based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.71, ALogP 4.66, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CC(=O)OCC1OC(Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: JCKOUAWEMPKIAT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein 1 ATPase activity assessed as remaining ATP level by luminescence analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 440.47, ALogP 1.86, HBA 10, HBD 0, PSA 114.43, QED 0.46
Compound (SMILES): CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CNC(=O)c1ccc(C)c(C)c1)OC(C)=O
InChIKey: MSJLXLUWRZXQEQ-QHAWAJNXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein 1 ATPase activity assessed as remaining ATP level by luminescence analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.47, ALogP 1.39, HBA 9, HBD 1, PSA 134.3, QED 0.41
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1
InChIKey: OLUZMRATNLVQMT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MWHMRNQLNHVBSC-HOJAQTOUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.97, ALogP 4.9, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): Cc1nc[nH]c1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O
InChIKey: COLCNDRDBCLVOC-ICSRJNTNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 441.53, ALogP 2.18, HBA 4, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): Cc1ccccc1-c1cc(NCc2c[nH]cn2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GAJLKAVQYXFCRU-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 420.51, ALogP 4.23, HBA 4, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
InChIKey: DBWZOKRHHKZPJP-WCIQWLHISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.69, ALogP 0.49, HBA 8, HBD 5, PSA 147.82, QED 0.2
Compound (SMILES): CNc1nc(C)c2cc(-c3ccc(OC)nc3)c(=O)n(C3CCCC3)c2n1
InChIKey: KBIZOMLODGCSPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.44, ALogP 3.33, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](O)CC3)c2=O)cn1
InChIKey: FETTYQBQNFSCDZ-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.44, ALogP 2.23, HBA 8, HBD 2, PSA 116.15, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](O)CC3)c2=O)cn1
InChIKey: FETTYQBQNFSCDZ-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.44, ALogP 2.23, HBA 8, HBD 2, PSA 116.15, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCOCC3)c2=O)cn1
InChIKey: KXSMKVQEHUCHOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.41, ALogP 2.1, HBA 8, HBD 1, PSA 105.15, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCOC3)c2=O)cn1
InChIKey: SSOLRNZHGLSQCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.38, ALogP 1.71, HBA 8, HBD 1, PSA 105.15, QED 0.76
Compound (SMILES): OB(O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: CYQJUWYAFMCLIQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.53
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C(=O)OCc2ccccc2)o1
InChIKey: RKQOOKPUUABKCS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.25, ALogP 1.68, HBA 7, HBD 3, PSA 149.02, QED 0.45
Compound (SMILES): CCCCc1oc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: OSXVLFLSDXLFPW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.2, ALogP 0.89, HBA 6, HBD 3, PSA 135.88, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIKey: FFMZNYWFUDQTJJ-WJOKGBTCSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Competitive antagonist activity at N-terminal 3XHA-tagged human LPA3 receptor overexpressed in CHO cells assessed as inhibition of LPA-induced [35S]GTPgammaS binding by liquid scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 702.79, ALogP 9, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIKey: PHXJFMYKLBONBN-QWXNGLIISA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Competitive antagonist activity at N-terminal 3XHA-tagged human LPA3 receptor overexpressed in CHO cells assessed as inhibition of LPA-induced [35S]GTPgammaS binding by liquid scintillation counting
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 670.75, ALogP 8.8, HBA 5, HBD 3, PSA 117.98, QED 0.08
Compound (SMILES): N#CCNC(=O)C1(NC(=O)CCC2CCCC2)CCCCC1
InChIKey: QVYCGYSTGSZITN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 305.42, ALogP 2.42, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): N#CCNC(=O)C1(NC(=O)[C@H]2C[C@@H]2c2ccccc2)CCCCC1
InChIKey: OZKIIHXGQDWWDV-CVEARBPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 325.41, ALogP 2.25, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): O=CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: HVVTXVHIKQLAKZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 318.37, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIKey: MDMLUBFZTGYEGP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of rat glucokinase
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.5, ALogP 4.16, HBA 6, HBD 1, PSA 85.69, QED 0.61
Compound (SMILES): COCc1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2[C@H]2CCCN2C(C)=O)cn1
InChIKey: KNZIMOVBOPUPJI-HSZRJFAPSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of rat glucokinase
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 443.51, ALogP 4.64, HBA 6, HBD 1, PSA 93.23, QED 0.47
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cc(C)oc3c2)cn1
InChIKey: XABGQMMZVDSFFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 437.48, ALogP 4.29, HBA 7, HBD 1, PSA 111.39, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C#N)cc3)c3cc(C)oc3c2)cn1
InChIKey: VXTAHUFATFVDFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.4, ALogP 4.76, HBA 6, HBD 1, PSA 101.04, QED 0.54
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3)c3cc(C)oc3c2)cn1
InChIKey: NYIISPFIDBWYIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 430.46, ALogP 4.59, HBA 6, HBD 1, PSA 97.56, QED 0.5
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2
InChIKey: DLMNFMQRIXCIAK-GFDPPHBOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 1 hr by luminescence assay
Measurement: IC50 = 46970 nM (pChEMBL 4.329999923706055)
Descriptors: MW 515.7, ALogP 1.69, HBA 8, HBD 4, PSA 133.83, QED 0.25
Compound (SMILES): CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
InChIKey: IOHKAMWLDHLUSD-UNAVEXOGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 1 hr by luminescence assay
Measurement: IC50 = 58880 nM (pChEMBL 4.230000019073486)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
InChIKey: BPYUUPVZXFNESA-HXDCCMETSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2
InChIKey: KWDKVVZOYYHCRG-FRKPEAEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.9, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1cc(Oc2ccccc2C)c2[nH]c(N3CCOCC3)cc(=O)c2c1
InChIKey: STJRWYLHJNKJBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.42, ALogP 3.77, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(-c3ccncc3)cc(=O)c2c1
InChIKey: BWCHMAXKQWYVNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 5.34, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GJEIGDFMFRYVLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIKey: MQMKRQLTIWPEDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 4.49, HBA 8, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: BMMXYEBLEBULND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Activity Assay: 1. Preparation of test reagents {circle around (1)} 1x kinase buffer (50 mM HEPES, pH 7.5, 10 mM MgCl2, 1 mM EGTA, 3 mM MnCl, 0.01% Tween-20, 2 mM DTT); {circle around (2)} 4x kinase solution (added mTOR kinase to 1x kinase buffer to provide 4x kinase solution with a final concentration of 2.5 nM); {circle around (3)} 2x substrate solution (added the substrates of 4EBP1 and ATP into 1x kinase buffer to provide 2x substrate solution with 4EBP1 final concentration of 50 nM and ATP final concentration of 10.8 uM); {circle around (4)} 4x test substance solutions (100x test substance solutions with different concentration gradients were prepared using 100% DMSO, and diluted 25-fold with 1x kinase buffer to give 4x test substance solutions with different concentration gradients) {circle around (5)} preparation of test solution (test solution containing EDTA and 4EBP1 phosphorylated antibody was prepared using activity test kit with assay buffer, the final concentration of EDTA was 8 mM, and the final concentration of 4EBP1 phosphorylated antibody was 2 nM) 2. 2.5 uL of 4x test solution was added to a 384-well plate in parallel; 3. added 2.54 uL of 4x kinase solution and incubated for 10 min; 4. then added 5 uL of 2x solutions of 4EBP1 and ATP substrates and incubated for 1 h at room temperature; 5. finally, added 10 uL of test solution to quench the reaction, and read after 60 min; 6. IC50 value was obtained via curve fitting.
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): COc1ccc(C2=CC3C(C)=NC(N)=NC3N([C@H]3CC[C@H](OCCO)CC3)C2=O)cn1
InChIKey: ZYJHGGZORZZVEJ-OQJVAOMSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.51, ALogP 1.37, HBA 8, HBD 2, PSA 122.63, QED 0.71
Compound (SMILES): N=C(N)NCCCC(NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)[O-]
InChIKey: SVNJBEMPMKWDCO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin)
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 852.86, ALogP -2.87, HBA 14, HBD 9, PSA 341.7, QED 0.02
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: HBPXWEPKNBHKAX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.54, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
InChIKey: MHVHZGCFYPNWOB-ZRRDKFOQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to K-Ras G12V mutant (unknown origin) after 2 hrs by fluorescence polarization-based spectrofluorimetric analysis
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1486.76
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DZKYPGWZOFNJJM-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 486.06, ALogP 6.81, HBA 4, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cc1ccccc1-c1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: POXYETRFHYMEPQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.09, ALogP 6.87, HBA 5, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3ccc(Cl)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: XBWZPGIPCVKOTR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 476.02, ALogP 5.33, HBA 6, HBD 0, PSA 55.95, QED 0.39
Compound (SMILES): COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1
InChIKey: AHVNWELDVAWIPM-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.09, ALogP 6.11, HBA 6, HBD 0, PSA 47.36, QED 0.3
Compound (SMILES): COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1
InChIKey: CECBMNBUQKXZCK-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 509.08, ALogP 5.51, HBA 7, HBD 0, PSA 60.25, QED 0.33
Compound (SMILES): COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cn(-c4ccc(Cl)cc4)nc3c2=O)C1
InChIKey: QBRXHISRKBRKBK-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.02, ALogP 4.57, HBA 7, HBD 0, PSA 65.18, QED 0.38
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: PLNVEKRGBWVHLB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.57, ALogP 4.82, HBA 6, HBD 0, PSA 55.95, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: HCSXSWRMEADLCJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.59, ALogP 4.55, HBA 7, HBD 0, PSA 79.74, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: PTXAVSOTUORSIY-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.69, ALogP 6.79, HBA 2, HBD 1, PSA 15.27, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: JZTGRUQYXHMXTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 8.06 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.7, ALogP 6.06, HBA 5, HBD 1, PSA 46.62, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: YOWGZBFRTIIBGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 513.73, ALogP 6.45, HBA 5, HBD 1, PSA 46.62, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: UFDBSHIFTNZQFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.14, ALogP 6.71, HBA 5, HBD 1, PSA 46.62, QED 0.35
Compound (SMILES): Cl.Cl.NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OWOVYLSSMDVDIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: BGJVPBPQSZWVBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 661.29, ALogP 9.42, HBA 5, HBD 2, PSA 76.14, QED 0.12
Compound (SMILES): CN(C)c1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl.Cl
InChIKey: SCMLPJOWRTWWKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.71, ALogP 6.26, HBA 5, HBD 2, PSA 63.65, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccn2)n1C.Cl.Cl.Cl.Cl
InChIKey: VJCXQFZISDAORM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)C1)C(=O)N1Cc2ccccc2C1
InChIKey: LYBOUZJWKRRWRW-WLOLSGMKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.56, ALogP 2.98, HBA 4, HBD 1, PSA 86.95, QED 0.54
Compound (SMILES): CN1CCC[C@H]1CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: BIHFKNJAYATSRW-RMRYJAPISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CN1CCCC(n2ccc3ccc(NC(=N)c4ccco4)cc32)CC1.Cl.Cl
InChIKey: RTVCWASMMUTEPS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: SVHKSIZLWYJLIC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 496.06, ALogP 3.67, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: XTSFEGRXKJJJDQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: LYRJLGBBEXHUOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: WBMLOPUGTHXLTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl.Cl
InChIKey: LQEYFGIPMXEKNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 524.11, ALogP 5.05, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: UOPQXQMOOIJXPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1.Cl.Cl.Cl
InChIKey: OIEOPYYQLYJREJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.02, ALogP 3.5, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: YHODSIBRMIUXTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.02, ALogP 3.5, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: ZXKNWRZGVWCZHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.71, ALogP 5.42, HBA 6, HBD 1, PSA 62.63, QED 0.29
Compound (SMILES): CN1CCCC1CCn1ccc2cc(NC(=N)c3ccco3)ccc21.Cl.Cl
InChIKey: HZYGTFJRHKYUOB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 336.44, ALogP 4.16, HBA 4, HBD 2, PSA 57.19, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl.Cl
InChIKey: RBWRWRUMXOYJKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 560.53, ALogP 4.36, HBA 7, HBD 2, PSA 82.86, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: JNJFGMMXZQTTEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: NUTMGKBJAOIBHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CN(C)CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: HFZSRJOPAKZLBO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 312.44, ALogP 3.3, HBA 4, HBD 1, PSA 46.55, QED 0.58
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: OVIIPPCBZKDAAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.5, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1C1CCCC1.Cl.Cl.Cl.Cl
InChIKey: ZHOMTXVBUKNSDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478.47, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCNC2CC2)c1)c1cccs1
InChIKey: MEIXQOGXHDPXRT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 338.48, ALogP 4.28, HBA 4, HBD 3, PSA 52.84, QED 0.34
Compound (SMILES): CN(C)CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YUMZRDUDPZCMGD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.44, ALogP 3.7, HBA 4, HBD 2, PSA 44.05, QED 0.56
Compound (SMILES): CN1CCC[C@H]1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-RMRYJAPISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: DXRIKERZCUUBEE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.49, ALogP 3.5, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): CCN(CC)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: VGEIYSOJXISZPU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.54, ALogP 4.28, HBA 4, HBD 2, PSA 42.36, QED 0.57
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCCCCCCC.Cl.Cl
InChIKey: VPYGDXYSDSDCCM-OPUMXUIRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 7
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 430.67, ALogP 2.86, HBA 6, HBD 6, PSA 104.98, QED 0.19
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(CNC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: MOCMFFAVENQNJE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 350.49, ALogP 3.85, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): CN(C)CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ZKJFRHZPOHGRIM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HAMGHYBKCRCASJ-BHQBEXKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 473.57, ALogP 2.31, HBA 6, HBD 4, PSA 94.06, QED 0.54
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.Cl.Nc1ccc2ccc(CCNCCc3ccc(Cl)cc3)cc2n1
InChIKey: KVKVHXUTKIVABF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
InChIKey: PBTKCCHMNHRFDH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 323.42, ALogP 3.72, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCNCC1CCNCC1.Cl.Cl
InChIKey: BCVDHUISTVVKNS-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.6, ALogP 5.67, HBA 2, HBD 2, PSA 24.06, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(N)CC1.Cl.Cl
InChIKey: MSKGSKIEJPJDPO-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 310.57, ALogP 5.5, HBA 2, HBD 1, PSA 29.26, QED 0.43
Compound (SMILES): Cl.Cl.N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: FELSHXHJPTVQSX-LWPKXAGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin was evaluated
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: PYLMQAOYRWPZPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for Opioid receptor mu 1 agonism in isolated tissues from guinea pig ileum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 634.82, ALogP 3.15, HBA 9, HBD 7, PSA 196.71, QED 0.12
Compound (SMILES): CN1CCNC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.Cl.Cl
InChIKey: ZAHZIFGANRXOHN-JQJBDSOESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration towards human melanocortin-3 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): Cl.Cl.Fc1ccc(CCNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: SDDZTGWYYIZPMP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 388.53, ALogP 4.91, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: JKQOZYZUMCROII-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 406.74, ALogP 7.57, HBA 2, HBD 1, PSA 15.27, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCc1nc(O)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: URYAHBAOOJGMHC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for Opioid receptor mu 1 agonism in isolated tissues from guinea pig ileum
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 606.77, ALogP 2.37, HBA 9, HBD 7, PSA 196.71, QED 0.13