lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(S(=O)(=O)c2cccc(Cl)c2)c2ccccc2-c2ccccc21
InChIKey: SRHFJWUZNPRDAC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.86, ALogP 4.4, HBA 3, HBD 0, PSA 54.45, QED 0.66
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: QAIZMIBCSNGQKN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 524.58, ALogP 5.23, HBA 5, HBD 5, PSA 158.51, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccc[nH]3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: XTUJNPODMRCIHC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 523.59, ALogP 4.97, HBA 4, HBD 6, PSA 161.16, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cccn3C)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: SYSCAMXJUQSOPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 537.62, ALogP 4.98, HBA 5, HBD 5, PSA 150.3, QED 0.15
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(OC)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: XTVMSWRVEWKOHL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 576.67, ALogP 4.39, HBA 7, HBD 2, PSA 116.09, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccccc3OC(F)(F)F)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: LDNJHRPKWVKTTE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 630.64, ALogP 5.28, HBA 7, HBD 2, PSA 116.09, QED 0.2
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(OC(F)(F)F)cc3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: MPXXKNZEBNNEBF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 630.64, ALogP 5.28, HBA 7, HBD 2, PSA 116.09, QED 0.2
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccccc3F)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: PYARQCOYZBKPJJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 550.61, ALogP 4.21, HBA 6, HBD 2, PSA 106.86, QED 0.27
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccccc3F)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: APFLXVBPXMYYLG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 564.64, ALogP 4.52, HBA 6, HBD 2, PSA 106.86, QED 0.26
Compound (SMILES): N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: XKXSKSNYHNOACU-XQUALCHDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal Aminopeptidase N
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 520.54, ALogP 1.5, HBA 7, HBD 5, PSA 184.89, QED 0.18
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: SRSFGSQMDZJKHV-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.6, ALogP 5.78, HBA 5, HBD 2, PSA 70.67, QED 0.33
Compound (SMILES): O=C1Nc2cc([N+](=O)[O-])ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: RSVCITJDQCYOIT-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.53, ALogP 5.51, HBA 5, HBD 2, PSA 87.51, QED 0.29
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: VQUBRJKCPJZARY-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.98, ALogP 6.26, HBA 3, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OHRCIEPIHMBGNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.88, ALogP 7.38, HBA 4, HBD 0, PSA 50.49, QED 0.27
Compound (SMILES): CN1C(c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)=NC(=O)C1(C)C
InChIKey: CWVYIGTYSQZSBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 325.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.75, ALogP 5.5, HBA 4, HBD 0, PSA 50.49, QED 0.53
Compound (SMILES): CCc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NTXYYNYODFLYGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.81, ALogP 6.06, HBA 4, HBD 0, PSA 50.49, QED 0.46
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: RIHOOWPYSUUILT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.23, ALogP 5.91, HBA 4, HBD 0, PSA 50.49, QED 0.44
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1cccc(Cl)c1)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: MVPXMHNFAQUXRM-HSLSYKTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 510, ALogP 5.04, HBA 6, HBD 1, PSA 83.18, QED 0.39
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QAMSRCBRYCCTDQ-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 294.37, ALogP 4.25, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)c([C@@H]3CNCC[C@H]3F)c2c1
InChIKey: ITBKCDFUYADWSI-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: PAVYFSUMGRBRPZ-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c2c1
InChIKey: NNJNAROWGAKUJQ-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: KVZUKTSYJONTHS-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): O=C1NC(c2ccccc2)=N/C1=C\c1c[nH]c2ccccc12
InChIKey: DXONXXWGFLRWKW-YBEGLDIGSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.09, HBA 2, HBD 2, PSA 57.25, QED 0.7
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: GLRIVULYJSHSON-DHDCSXOGSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.35, ALogP 2.18, HBA 4, HBD 3, PSA 82.17, QED 0.65
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C\c1c[nH]c2ncc([N+](=O)[O-])cc12
InChIKey: BOQKOBIFVPPFPW-UUASQNMZSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.35, ALogP 2.09, HBA 6, HBD 3, PSA 125.31, QED 0.37
Compound (SMILES): Nc1cnc2[nH]cc(/C=C3\N=C(NCc4ccccc4)NC3=O)c2c1
InChIKey: NXKLVJYGLVLOSW-UUASQNMZSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.37, ALogP 1.76, HBA 5, HBD 4, PSA 108.19, QED 0.55
Compound (SMILES): CC(=O)Nc1cnc2[nH]cc(/C=C3\N=C(NCc4ccccc4)NC3=O)c2c1
InChIKey: WYPWPHCZYKOZSD-IDUWFGFVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 374.4, ALogP 2.14, HBA 5, HBD 4, PSA 111.27, QED 0.52
Compound (SMILES): C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChIKey: BCJMNZRQJAVDLD-CQRYIUNCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.4, ALogP 0.17, HBA 7, HBD 2, PSA 96.3, QED 0.39
Compound (SMILES): C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChIKey: FCEVNJIUIMLVML-QPSVUOIXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.38, ALogP 1.11, HBA 6, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): O=C1CN(S(=O)(=O)c2cccs2)c2ccccc2-c2ccccc21
InChIKey: YORIAFCWXUMHOS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.44, ALogP 3.81, HBA 4, HBD 0, PSA 54.45, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1
InChIKey: FQNVCQZMLKZZBC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.38, ALogP 4.51, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=C1CN(C(=O)c2cccc(Cl)c2)c2ccccc2-c2ccccc21
InChIKey: UVVRTNYPCLGFKL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.8, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412537.5 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1
InChIKey: KBFUQFVFYYBHBT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3nccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JHMLZMRJAKCEAM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 541.63, ALogP 5.1, HBA 6, HBD 5, PSA 158.26, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(Cc3cccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: ZTMVWIJIHZGCIY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.913 nM (pChEMBL 9.039999961853027)
Descriptors: MW 554.67, ALogP 5.63, HBA 5, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: REKBLSLNDZXMEV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.408 nM (pChEMBL 9.390000343322754)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: DVRWBQFNAUILCN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 564.64, ALogP 4.52, HBA 6, HBD 2, PSA 106.86, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(F)cc3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: IAIXLTWVQYIOSK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 564.64, ALogP 4.52, HBA 6, HBD 2, PSA 106.86, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: JKKLEYFTRWCQCH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 581.09, ALogP 5.04, HBA 6, HBD 2, PSA 106.86, QED 0.24
Compound (SMILES): N#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: JAOYLMYMPINYDK-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 434.54, ALogP 5.48, HBA 4, HBD 2, PSA 68.16, QED 0.52
Compound (SMILES): CC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: IIRHKZBVVKPONK-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 451.57, ALogP 5.81, HBA 4, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: VBVJQGOFYMMHKC-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 409.53, ALogP 5.61, HBA 3, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): O=C1Nc2cc(C(=O)O)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: KTEHHVYBDNJOOG-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.54, ALogP 5.3, HBA 4, HBD 3, PSA 81.67, QED 0.44
Compound (SMILES): CCc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: JCFZBNYPTDUYNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 520.26, ALogP 6.17, HBA 4, HBD 0, PSA 50.49, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C)c(C3=NC(=O)C(C)(C)N3C)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: ZCJQDFTXOMJLCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 211.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 457.36, ALogP 5.16, HBA 5, HBD 0, PSA 59.72, QED 0.54
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIKey: WVBRMLHZEWHOPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.33, ALogP 6.17, HBA 4, HBD 0, PSA 50.49, QED 0.44
Compound (SMILES): Cc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CYHSJMXZGJNACF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.85, ALogP 6.61, HBA 4, HBD 0, PSA 33.42, QED 0.4
Compound (SMILES): CC1c2ccc(C#N)c(c2)Oc2cccc(c2)CN2CC[C@@H](NCc3cncn31)C2=O
InChIKey: CIFGPLIJBYKXOG-VXNXSFHZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 83.18, QED 0.61
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: OUQYWOOMZNKZCC-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.35, ALogP 3.56, HBA 6, HBD 1, PSA 83.18, QED 0.53
Compound (SMILES): Fc1cccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c12
InChIKey: KFEAQGNOINWFSL-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: BTWSXWRYWXPDBK-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3cccc4ccccc34)[nH]c2c1
InChIKey: XWGNKABGVNJFEL-WOJBJXKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 362.42, ALogP 5.54, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccc4ccccc4c3)[nH]c2c1
InChIKey: DAUSNPVLXKKGNQ-WOJBJXKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 362.42, ALogP 5.54, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3cccnc3)[nH]c2c1
InChIKey: CHURMCWBVMVAMK-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 313.35, ALogP 3.78, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): C/C(=C1/N=C(NCc2ccccc2)NC1=O)c1c[nH]c2ncccc12
InChIKey: PQLASARKCJYHET-VBKFSLOCSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.57, HBA 4, HBD 3, PSA 82.17, QED 0.65
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C/c1c[nH]c2ncc([N+](=O)[O-])cc12
InChIKey: BOQKOBIFVPPFPW-GIDUJCDVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.35, ALogP 2.09, HBA 6, HBD 3, PSA 125.31, QED 0.37
Compound (SMILES): O=C1NC(c2cccnc2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: ZXLJXRKWIJSRDR-QPEQYQDCSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.3, ALogP 1.88, HBA 4, HBD 2, PSA 83.03, QED 0.71
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)cc1
InChIKey: DDSZWZLUPIJTNH-DHDCSXOGSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.34, ALogP 2.79, HBA 3, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): Cc1cccc(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)c1
InChIKey: SSUJOPIJDWYBRA-DHDCSXOGSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.34, ALogP 2.79, HBA 3, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): O=C1NC(N2CCCCC2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: DYVZZJUOJXQOSD-LCYFTJDESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.35, ALogP 1.88, HBA 4, HBD 2, PSA 73.38, QED 0.79
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3sccc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JMBFMRIGGCGNMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: RSIRPNPAPRYLFZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN=[N+]=[N-])cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JSMHBBVRPWBLOR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 595.68, ALogP 6.51, HBA 6, HBD 5, PSA 194.13, QED 0.04
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)C(=O)O)cc1
InChIKey: MQFIRLCFJDRXSP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 585.51, ALogP 5.68, HBA 5, HBD 2, PSA 97.63, QED 0.23
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(C#N)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: XEZQMDSCWDKLHC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 571.66, ALogP 4.25, HBA 7, HBD 2, PSA 130.65, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(C#N)cc3)c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: VTHDJDRCGVYUMW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 571.66, ALogP 4.25, HBA 7, HBD 2, PSA 130.65, QED 0.26
Compound (SMILES): CC(C)NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: JBCISKARNROCAA-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494.64, ALogP 5.74, HBA 4, HBD 3, PSA 73.47, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: DOKYZSGNRUCICD-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.61, ALogP 5.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 494.64, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: CYDCYGRZMNCCMT-RQZHXJHFSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 466.59, ALogP 4.96, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): CCc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VAFRFEYFESMIGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.88, ALogP 6.86, HBA 4, HBD 0, PSA 33.42, QED 0.37
Compound (SMILES): CN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Br)=NC(=O)C1(C)C
InChIKey: HHVOCYNXTOXWDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 526.65, ALogP 6.26, HBA 4, HBD 0, PSA 50.49, QED 0.4
Compound (SMILES): CN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C2CC2)=NC(=O)C1(C)C
InChIKey: CUCFIACZZPETED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 487.82, ALogP 6.37, HBA 4, HBD 0, PSA 50.49, QED 0.43
Compound (SMILES): Cc1c(C2=NC(C)(C)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HDMBJOMYKUDPRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.75, ALogP 5.46, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIKey: LLIPALBHLJKSHD-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.51, ALogP 4.3, HBA 6, HBD 0, PSA 74.39, QED 0.4
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NC(=O)Cc3cncn3C2)C1=O
InChIKey: RBZQXEMPWMGPEK-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 3.53, HBA 6, HBD 1, PSA 100.25, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NC(=O)Cc3cncn3C2)C1=O
InChIKey: RBZQXEMPWMGPEK-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 3.53, HBA 6, HBD 1, PSA 100.25, QED 0.43
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccsc3)[nH]c2c1
InChIKey: GVERGJNQZKUDON-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 318.39, ALogP 4.45, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(C3CCCCC3)[nH]c2c1
InChIKey: JQDBXOHJKFSLAO-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 318.41, ALogP 4.77, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2cc(F)ccc2c1[C@@H]1CNCC[C@H]1F
InChIKey: CJPSOUOLAPMNQT-GHMZBOCLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 294.3, ALogP 2.51, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)c1[nH]c2cc(F)ccc2c1[C@@H]1CNCC[C@H]1F
InChIKey: WSWLUEDPQUZWSK-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 355.39, ALogP 3.97, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H]2CNCC[C@H]2F)cc1
InChIKey: HXEXYULSUCMWPN-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 330.35, ALogP 4.53, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1
InChIKey: OKPJEOSIUJHZFG-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 280.37, ALogP 2.47, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1
InChIKey: SAIIUQKGOHHUHH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.36, ALogP 2.61, HBA 3, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cccnc2)C1
InChIKey: AWNPXOVHOPWQFP-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 281.36, ALogP 1.86, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccncc2)C1
InChIKey: ZURWTQIFMLYQTH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 281.36, ALogP 1.86, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=C1NC(N2CCOCC2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: RVDKRTRDHFAWDN-WQLSENKSSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 297.32, ALogP 0.72, HBA 5, HBD 2, PSA 82.61, QED 0.76
Compound (SMILES): CC1CCN(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)CC1
InChIKey: UUVJFJINYPCNQV-ZROIWOOFSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 309.37, ALogP 2.12, HBA 4, HBD 2, PSA 73.38, QED 0.79
Compound (SMILES): CC1CN(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)CCO1
InChIKey: QRDHQVNRHFWDNG-QPEQYQDCSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 311.35, ALogP 1.11, HBA 5, HBD 2, PSA 82.61, QED 0.77
Compound (SMILES): Cc1cccc(CNC2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)c1
InChIKey: LVMSPUPBLNCEHK-SXGWCWSVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.38, ALogP 2.49, HBA 4, HBD 3, PSA 82.17, QED 0.64
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)cc1
InChIKey: VSHWPDBAQSCRPQ-SXGWCWSVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 331.38, ALogP 2.49, HBA 4, HBD 3, PSA 82.17, QED 0.64
Compound (SMILES): O=C1NC(NCc2cccc(Cl)c2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: XTNISSMHTWJCNR-NVNXTCNLSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.8, ALogP 2.83, HBA 4, HBD 3, PSA 82.17, QED 0.63
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: NRTPJMXYAMIJHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 569.69, ALogP 5.16, HBA 6, HBD 6, PSA 171.39, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: WLBRATSWGHWZND-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cocc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: MISOKRMZLXAKLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: PJYLAPUQQYSUKA-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.57, ALogP 5.39, HBA 5, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): Nc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: BYYCCVAQHGCRMB-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.55, ALogP 5.19, HBA 4, HBD 3, PSA 70.39, QED 0.39
Compound (SMILES): O=C1Nc2cc(-n3cccc3)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: YAMIPYKDNHDYAS-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.61, ALogP 6.4, HBA 4, HBD 2, PSA 49.3, QED 0.32
Compound (SMILES): CCc1c(C2=NC(C)(C)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KGGHJYABDWNPSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 461.78, ALogP 5.72, HBA 4, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): CCc1c(C2=NC3(CCC3)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PYHFAECIDZYWNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.79, ALogP 5.86, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): CCc1c(C2=NC3(CCCC3)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RWLYOWXSBNGGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 487.82, ALogP 6.25, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): CCc1c(C2=NC3(CCCCC3)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KFXQPGMMLBLGPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 501.85, ALogP 6.64, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIKey: WLEUBRYSZJGDFY-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 463.54, ALogP 4.34, HBA 6, HBD 0, PSA 74.39, QED 0.39
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccc2)C1
InChIKey: DZMYQTJLGDPNDM-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 294.4, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccc(F)cc2)C1
InChIKey: YHUHIHBDSCJIJB-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.39, ALogP 2.65, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): Cc1ccc(CCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: MPGICGJFRLAHCN-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 308.43, ALogP 2.82, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccn2)C1
InChIKey: MZNMBSTVKXFARX-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 295.39, ALogP 1.91, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccncc2)C1
InChIKey: BZYJNEHXZPMFKX-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 295.39, ALogP 1.91, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=C1NC(NCc2ccc(Cl)cc2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: NXKCOVRTKHPIOI-NVNXTCNLSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.8, ALogP 2.83, HBA 4, HBD 3, PSA 82.17, QED 0.63
Compound (SMILES): O=C1NC(NCc2cccc(Br)c2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: UFGXKSDYQUNJMX-NVNXTCNLSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 396.25, ALogP 2.94, HBA 4, HBD 3, PSA 82.17, QED 0.6
Compound (SMILES): O=C1NC(NCc2ccc(Br)cc2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: ZRWUMSDQBWWHKW-NVNXTCNLSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.25, ALogP 2.94, HBA 4, HBD 3, PSA 82.17, QED 0.6
Compound (SMILES): C[C@H](NC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1)c1ccccc1
InChIKey: NEGNYLPPNHIHLY-KPENOIPVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.38, ALogP 2.74, HBA 4, HBD 3, PSA 82.17, QED 0.65