lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1
InChIKey: URMNVJYXANRVOF-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at recombinant human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level measured at 3 secs time interval by fura-2-AM dye based fluorescence assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 458.58, ALogP 3.98, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin 3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 3 mins in presence of IBMX
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1131.35
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: HMLKHYKRLWJQOG-JKTLKNKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig isolated ileum assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 944.19, ALogP 5.32, HBA 9, HBD 7, PSA 209.51, QED 0.05
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: YCDYCYOYJRVOJF-XZIGOUGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig isolated ileum assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1482.79
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: HZHZYPWUASGOMR-NYIWYSSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig isolated ileum assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 685.82, ALogP 3.03, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: ZRGJOXHHIRWPHY-AXCNTNFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig isolated ileum assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 713.88, ALogP 3.65, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: CPLFVGPHVVDKDM-YBKIDQFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig isolated ileum assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 784.95, ALogP 3.16, HBA 8, HBD 6, PSA 197.48, QED 0.11
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIKey: FKOWTFSDJJKWPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.34, ALogP 3.04, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cl.Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RHKXINFBJWDTSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BuChE
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: CCIDLBHSCWPXJB-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin pretreated with compound for 1 hr followed by the addition of 3.33 uM bradykinin like substrate by spectrofluorometry assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 320.37, ALogP 1.53, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Br)s1
InChIKey: GAQIUZBEKIRYHD-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin pretreated with compound for 1 hr followed by the addition of 3.33 uM bradykinin like substrate by spectrofluorometry assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 373.25, ALogP 1.35, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1
InChIKey: ADLJEZREHNJMCU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.33, ALogP 2.66, HBA 7, HBD 2, PSA 107.43, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTCMCJLANOHVLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.42, ALogP 0.94, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCc1ccc(F)cc1
InChIKey: XBQOGUAYYLVMFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 290.32, ALogP 0.31, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCCc1ccccc1
InChIKey: QVILVXVEGYBKCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 286.35, ALogP 0.22, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC(C)c1ccccc1
InChIKey: GMCKOXKDXAZIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 286.35, ALogP 0.73, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCCCCCNS(=O)(=O)NCCC(=O)OC
InChIKey: ZAEHCECCOJVEKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 266.36, ALogP 0.55, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCC(C)C
InChIKey: NHXPQVVXNYHHSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 238.31, ALogP -0.37, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCc1ccc(F)cc1)C(C)C
InChIKey: WMYTWGUAILWPRX-LBPRGKRZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 318.37, ALogP 0.95, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccc(F)cc1
InChIKey: MJNNPXXMHOVPIQ-INIZCTEOSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 366.41, ALogP 1.53, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCC(C)C)C(C)C
InChIKey: RAZLRPAFVUTHLL-VIFPVBQESA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 266.36, ALogP 0.26, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C
InChIKey: LIGUCICXHDJAMS-ZDUSSCGKSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 314.41, ALogP 0.85, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor 12a
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor 12a
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor 12a
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.49, ALogP 4.02, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human ARTD2 by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human ARTD2 by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
InChIKey: WWULKTBBRORRJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 N473H/L495M/Q496L mutant expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1
InChIKey: URMNVJYXANRVOF-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 458.58, ALogP 3.98, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT 7 (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha-2B adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 dopamine receptor (unknown origin) by competition binding assay
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 3 mins in presence of IBMX
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1131.35
Compound (SMILES): COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIKey: XRBKJDHRNLCVHP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cyclophilin A peptidyl-prolyl cis-trans isomerase activity (unknown origin) using Succ-Ala-Leu-Pro-Phe-p-nitroaniline as substrate by ITC analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 597.76, ALogP 7.08, HBA 5, HBD 2, PSA 92.89, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human 6His-TEV-TNIK(1 to 325) expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1
InChIKey: ADLJEZREHNJMCU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.33, ALogP 2.66, HBA 7, HBD 2, PSA 107.43, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret G691S mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of GST-tagged human recombinant CLK2 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.49, ALogP 4.02, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of human ARTD3 by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of human ARTD3 by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
InChIKey: WWULKTBBRORRJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 L495M mutant expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT 6 (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha-2B adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human melanocortin 5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 3 mins in presence of IBMX
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 1131.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human full length TNIK in HEK293 cells co-transfected with full length SMAD1 incubated for 2 hrs by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Competitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometric titration method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 441.62, ALogP 7.01, HBA 4, HBD 2, PSA 50.09, QED 0.25
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret Y791F mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.49, ALogP 4.02, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of human ARTD4 by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of human ARTD4 by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
InChIKey: WWULKTBBRORRJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 R295Q/W297F/A452M/L453V/L462V/N473H/L495M/Q496L mutant expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT 6 (unknown origin) by competition binding assay
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha-2B adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R transfected in HEK293 cells co-transfected with GScAMP22F assessed as decrease in alpha-MSH induced cAMP level in presence of 70 nM alpha-MSH by split luciferase cAMP sensor dynamic assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1131.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human full length TNIK in HEK293 cells co-transfected with full length SMAD1 incubated for 2 hrs by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Noncompetitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometric titration method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.62, ALogP 7.01, HBA 4, HBD 2, PSA 50.09, QED 0.25
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804L mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human ARTD7 by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human ARTD7 by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT 2C (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha-1A adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to alpha-1D adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to alpha-1D adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R transfected in HEK293 cells co-transfected with GScAMP22F assessed as decrease in alpha-MSH induced cAMP level in presence of 70 nM alpha-MSH by split luciferase cAMP sensor dynamic assay
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1131.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human full length MINK1(1-1332)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret S891A mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator
Measurement: Ki > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator
Measurement: Ki > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator
Measurement: Ki > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human ARTD8 by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human ARTD8 by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT 5A (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74