lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(C)s3)cc2)SC1=O
InChIKey: IXYPQCFOHGCHGS-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 330.47, ALogP 5.13, HBA 4, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(OC)cc1
InChIKey: NVJMUOBUTGFIHS-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)SC1=O
InChIKey: YMFUYZIFXVRDMR-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.43, ALogP 4.46, HBA 4, HBD 2, PSA 74.6, QED 0.85
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)SC1=O
InChIKey: KTBOOMBVZWRZQS-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.44, ALogP 3.86, HBA 4, HBD 2, PSA 80.39, QED 0.87
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CC3(C)SC(=O)C(C)=C3O)cc2)cc1
InChIKey: TYYGYHXULUMPDG-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.45, ALogP 4.55, HBA 5, HBD 1, PSA 63.6, QED 0.8
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(Oc3ccccc3)cc2)SC1=O
InChIKey: NIBFVINYNYYSDB-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.42, ALogP 4.89, HBA 4, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCC(=O)O)[C@@H](O)[C@H]1O
InChIKey: JXYJDRSYWXIEQE-ZRFIDHNTSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 355.38, ALogP -0.76, HBA 10, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccccc1F
InChIKey: AXEWCJPQBRCKEB-UHFFFAOYSA-N
Target: Shiga toxin subunit A (SINGLE PROTEIN), Shigella dysenteriae
UniProt: Q9FBI2
Assay: Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity pre-treated with compound for 1 hr followed by Stx exposure for 24 hrs by neutral red uptake assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 257.26, ALogP 3.28, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1OC
InChIKey: LUUDTQOEAYLJDX-CSKARUKUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.56, HBA 3, HBD 2, PSA 63.35, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1CCc2[nH]c(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIKey: AEYSTYZWRSZGKX-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: IPJGLCUEWOQEBK-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: KXCHWLYWUDXJHT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CCn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: MUAHQHUWEQEAFJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.39, ALogP 3.04, HBA 4, HBD 1, PSA 64.15, QED 0.76
Compound (SMILES): CCn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: WTPYZVMLKJBWRZ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.39, ALogP 3.04, HBA 4, HBD 1, PSA 64.15, QED 0.76
Compound (SMILES): COC(CCCCC(=O)NO)C(=O)Nc1ccccc1
InChIKey: GTYJNCDOILRMGX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.32, ALogP 1.71, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CCCOC(CCCCC(=O)NO)C(=O)Nc1ccccc1
InChIKey: HYIYBZGKHUILKH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.38, ALogP 2.49, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): O=C(CCCCC(OCc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: DGQYQVJKMZAQBV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.42, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): O=C(CCCCCC(O)C(=O)Nc1ccccc1)NO
InChIKey: ZJKUBOBFXFZYHR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.32, ALogP 1.44, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): COC(CCCCCC(=O)NO)C(=O)Nc1ccccc1
InChIKey: JHNWNLJPMOWGAH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.35, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): C=CCOC(CCCCCC(=O)NO)C(=O)Nc1ccccc1
InChIKey: KPKWEJNZWZGOID-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.39, ALogP 2.65, HBA 4, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): COc1ccc(CO[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CC(C)Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: GDBZCOXYJZNNER-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.45, ALogP 3.68, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): COc1ccc(CO[C@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-HXUWFJFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CC(C)Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: IEVRTWAYWAATLW-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.45, ALogP 3.68, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): O=C(CCCCCC(OCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1)NO
InChIKey: CBIANVGXIGULEA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 438.45, ALogP 4.69, HBA 4, HBD 3, PSA 87.66, QED 0.27
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)n2Cc2ccc(F)cc2)C1)Cc1cc(F)ccc1F
InChIKey: GQNLLQYFQGLDRV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.46, ALogP 4.21, HBA 4, HBD 1, PSA 64.15, QED 0.52
Compound (SMILES): O=C(CCCCCC(OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO
InChIKey: ISBWRLBUAPWBQR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.35, ALogP 4.43, HBA 4, HBD 3, PSA 87.66, QED 0.27
Compound (SMILES): Cc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: PSMNEVMIFKRSDY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 384.48, ALogP 3.97, HBA 4, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): COc1cccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)c1
InChIKey: DYFABUWRBAMROY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)n(Cc3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIKey: PJMGMEOPUAQDQC-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.45, ALogP 4.21, HBA 4, HBD 1, PSA 64.15, QED 0.52
Compound (SMILES): COc1cccc(COC(CCCCCC(=O)NO)C(=O)N(Cc2cccc(OC)c2)c2ccccc2)c1
InChIKey: GQYGFAUYQDPLCF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.63, ALogP 5.28, HBA 6, HBD 2, PSA 97.33, QED 0.16
Compound (SMILES): N[C@@H](CC(=O)N1CCc2[nH]c(-c3ccccc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: ASHAXWQREVVSNC-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.44, ALogP 3.2, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): COc1cc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc(OC)c1
InChIKey: FAZDTHDVYBDIPU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 430.5, ALogP 3.68, HBA 6, HBD 3, PSA 106.12, QED 0.25
Compound (SMILES): O=C(CCCCCC(Oc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1)NO
InChIKey: HQMBYRWCDRBKCM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.52, ALogP 5.32, HBA 5, HBD 3, PSA 96.89, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)C(CCCCCC(=O)NO)OCc2ccccc2)cc1
InChIKey: BAPQUGGLHGOLHP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: XHUGUKWVDHDLQP-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccc(OC)cc2)cc1
InChIKey: YZCGQTBVIGCNKG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.5, ALogP 3.68, HBA 6, HBD 3, PSA 106.12, QED 0.25
Compound (SMILES): C=CCOC(CCCCCCC(=O)NO)C(=O)Nc1ccccc1
InChIKey: CYBXTSDCXMXSMK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 334.42, ALogP 3.04, HBA 4, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: IWWRTALIWLJHPL-JLOHTSLTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.39, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UWNIAWGZJAJVMQ-HCCKASOXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 434.38, ALogP 3.26, HBA 4, HBD 1, PSA 64.15, QED 0.59
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: FABMJJIZCBJHOD-KTJHOKPASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.53, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIEIWOYKIDQUIF-CFRFYICYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 404.55, ALogP 3.7, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CCC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LYBMCJPGVRWSJK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.56
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCCCC1
InChIKey: RKDBPJCLTVDAHN-CPYPIWFDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 418.58, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2(C)C
InChIKey: PLSYXABTXUQMPK-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.41, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.58
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)c1ccccc1
InChIKey: UGNOTWMFRTUFBZ-ULNPTZJRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 1.97, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C(F)(F)F
InChIKey: OXAWPPBELKHOLO-YQDUUYOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.36, ALogP 2.79, HBA 4, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): CC(c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCC1
InChIKey: NPVRPJQNRSJGJS-VTIXCOLWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.55, ALogP 3.87, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C1CC1
InChIKey: PAHQIDQIWNHKDU-ISGGMURCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.42, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): CC(c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: LCDQNPJMKVBLRS-NOBOYYATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 418.58, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): CC(c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCCCC1
InChIKey: LRNJBUPZDCHNPN-OWVIBTQUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 432.61, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3cccs3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: LXIALTLABOSJMM-ZMBSYCPLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.56, ALogP 3.37, HBA 4, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1ccc(C(C)N2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C(O)(c2ccccc2)C2CCCC2)cc1
InChIKey: AUEHDRBMNXBWBT-NOBOYYATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.58, ALogP 4.18, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): Cc1ccc(CCN2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C(O)(c2ccccc2)C2CCCC2)cc1C
InChIKey: CXHDLSIBBCDCEP-MIGYSTJESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 432.61, ALogP 3.97, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: WIGQKFVEAHKPIL-CFRFYICYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 439, ALogP 4.01, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): COC(=O)c1ccc(CCN2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C(O)(c2ccccc2)C2CCCC2)cc1
InChIKey: YGHIXHGNVUQBRE-BKWJHWGASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 462.59, ALogP 3.14, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccc4c(c3)OCO4)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: CWHYVJWMHYDVMM-YFLLQMEXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.56, ALogP 3.08, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: IVSJNZMKHDIKEU-KBHFIQPSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.59, ALogP 4.46, HBA 3, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: SVUNFPQZKZLWTK-CFRFYICYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 404.55, ALogP 3.35, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): CC(C)=CCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)C(O)(c1ccccc1)C1CCCC1
InChIKey: AEJIBUFVDPGRBC-SZJSPXDBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.55, ALogP 3.47, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CC(C)=CCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)[C@](O)(c1ccccc1)C1CCCC1
InChIKey: AEJIBUFVDPGRBC-NXYDZRKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 382.55, ALogP 3.47, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CC(C)=CCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)[C@@](O)(c1ccccc1)C1CCCC1
InChIKey: AEJIBUFVDPGRBC-HOUBMWHVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.55, ALogP 3.47, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCc3ccc4c(c3)OCO4)C[C@@H]21)[C@](O)(c1ccccc1)C1CCCC1
InChIKey: CWHYVJWMHYDVMM-DJCWJLACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 448.56, ALogP 3.08, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): CC1c2nc(C3CC3)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZTMOOPAODHLPIS-SBXXRYSUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 406.45, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CC1c2nc(C(C)(C)C)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WQRYRLFGYZCEOY-TYZXPVIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 422.5, ALogP 3.54, HBA 4, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1
InChIKey: WPHMUXWMCFNMCS-UJONTBEJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 510.48, ALogP 4.48, HBA 4, HBD 1, PSA 64.15, QED 0.39
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIKey: SHXFVDFLOALCAW-UJONTBEJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 528.47, ALogP 4.62, HBA 4, HBD 1, PSA 64.15, QED 0.38
Compound (SMILES): Cc1nnsc1C(=O)NCc1c(F)cccc1Cl
InChIKey: HDNVDXJTQZMBCR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.73, ALogP 2.57, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c(NCc2ccccc2)c1
InChIKey: DMFLQVNIKROSQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 286.34, ALogP 2.58, HBA 5, HBD 3, PSA 93.22, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIKey: PSOVNZZNOMJUBI-UHFFFAOYSA-N
Target: Ryanodine receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q24498
Assay: Activation of Drosophila melanogaster ryanodine receptor in Sf9 cells assessed as induction of calcium mobilization
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.15, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: VVHHAPWXOAZGHL-UWJYYQICSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.53, ALogP 5.63, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIKey: WVRMNWWVKDVTLX-AVRDEDQJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 449.56, ALogP 6.02, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1ccccc12
InChIKey: AOBLVMINLZGCRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 199.21, ALogP 1.71, HBA 2, HBD 2, PSA 61.54, QED 0.58
Compound (SMILES): Cc1cccc2c1[nH]c(=O)c1c(C)[nH]nc12
InChIKey: IYBUCMWWVXTUIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 213.24, ALogP 2.02, HBA 2, HBD 2, PSA 61.54, QED 0.6
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1cc(Cl)ccc12
InChIKey: ZXRPTGYGCLWOCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.66, ALogP 2.37, HBA 2, HBD 2, PSA 61.54, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c(=O)c3c(C)[nH]nc3c2c1
InChIKey: ZZBDORZPBVYONT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 213.24, ALogP 2.02, HBA 2, HBD 2, PSA 61.54, QED 0.6
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1ccc(Cl)cc12
InChIKey: AYVAHPLCRORVEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 233.66, ALogP 2.37, HBA 2, HBD 2, PSA 61.54, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(=O)c3c(C)[nH]nc3c2c1
InChIKey: ZKQAKZZDPBOKBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.27, ALogP 1.67, HBA 3, HBD 3, PSA 90.64, QED 0.62
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1cccc(C)c12
InChIKey: AMLBHIJEXWWWIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.02, HBA 2, HBD 2, PSA 61.54, QED 0.6
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1cccc(Cl)c12
InChIKey: MGFBGRNHDKBQQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 28860 nM (pChEMBL 4.539999961853027)
Descriptors: MW 233.66, ALogP 2.37, HBA 2, HBD 2, PSA 61.54, QED 0.63
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1cc3ccccc3cc12
InChIKey: URVQYHFWSXVWGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 249.27, ALogP 2.87, HBA 2, HBD 2, PSA 61.54, QED 0.47
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1cc3c(cc12)CCCC3
InChIKey: GNIXVDKFOGJUIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.31, ALogP 2.59, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): CCn1c(=O)c2c(C)[nH]nc2c2cc3c(cc21)CN(C(=O)CN)CC3
InChIKey: QYEFWTUIEBZYFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 339.4, ALogP 1.05, HBA 5, HBD 2, PSA 97.01, QED 0.73
Compound (SMILES): CCn1c(=O)c2c(C)[nH]nc2c2cc3c(cc21)CN(C(=O)NCCN)CC3
InChIKey: LSCGOXDTIDDNLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.44, ALogP 1.23, HBA 5, HBD 3, PSA 109.04, QED 0.65
Compound (SMILES): CCn1c(=O)c2c(C)[nH]nc2c2cc3c(cc21)CN(S(=O)(=O)CCN)CC3
InChIKey: HZYVEXCCUZYBJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.48, ALogP 0.85, HBA 6, HBD 2, PSA 114.08, QED 0.69
Compound (SMILES): Cc1[nH]nc2c1c(OCCN)nc1ccc(Cl)cc12
InChIKey: IFXYIEBIUMTSCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 276.73, ALogP 2.41, HBA 4, HBD 2, PSA 76.82, QED 0.77
Compound (SMILES): Cc1[nH]nc2c1c(OCCCN)nc1ccc(Cl)cc12
InChIKey: UBCJKCQEWJYCTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.75, ALogP 2.8, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccnc1NCc1ccncc1
InChIKey: NOSWLVYNWMYEPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of unphosphorylated-Kdr after 30 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.8, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Cc1[nH]nc2c1c(NCCN)nc1ccc(Cl)cc12
InChIKey: CBFJNFHHGBLVOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 275.74, ALogP 2.44, HBA 4, HBD 3, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(NCc2ccncc2)n1
InChIKey: IUVWAGKDBBJAOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of unphosphorylated-Kdr after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.83, ALogP 4.3, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): Cc1[nH]nc2c1c(NCCCN)nc1ccc(Cl)cc12
InChIKey: UHPBRRPKQVPJKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.77, ALogP 2.83, HBA 4, HBD 3, PSA 79.62, QED 0.65
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1c(/C=C/CN)c(C3CCCCC3)c(C3CCCCC3)cc12
InChIKey: SIOKAOZHHZYDDA-MDWZMJQESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.59, ALogP 5.78, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Br)cnc1NCc1ccncc1
InChIKey: GPFCIUJVYMETBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.69, ALogP 4.76, HBA 4, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): Cc1[nH]nc2c1c(=O)[nH]c1c(CCCN)c(C3CCCCC3)c(C3CCCCC3)cc12
InChIKey: VQROUQARXWDBKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.6, ALogP 5.7, HBA 3, HBD 3, PSA 87.56, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ncccc1NCc1ccncc1
InChIKey: PAKQOXUFEOQJMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.8, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(CCN)c1ccc(Cl)cc21
InChIKey: FSZPUSSALUJLAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 276.73, ALogP 1.8, HBA 4, HBD 2, PSA 76.7, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncnc1NCc1ccncc1
InChIKey: AASKJKFOWFARIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.79, ALogP 3.39, HBA 5, HBD 2, PSA 79.8, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1sccc1NCc1ccncc1
InChIKey: LXJWXTCBXDALRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of unphosphorylated-Kdr after 30 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.84, ALogP 4.66, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Cl)cc21
InChIKey: CHUXKSLQGDKINL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 290.75, ALogP 2.19, HBA 4, HBD 2, PSA 76.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCCCC1NCc1ccncc1
InChIKey: GJNHEQOPSNWTAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.86, ALogP 4.02, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(CCCCN)c1ccc(Cl)cc21
InChIKey: QYAFVSDKVQUDEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.78, ALogP 2.58, HBA 4, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(CCCN)c1cc(C3CCCCC3)c(C3CCCCC3)cc21
InChIKey: VSUIPPNTBHQYNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.6, ALogP 5.63, HBA 4, HBD 2, PSA 76.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)c1cccnc1NCc1ccncc1
InChIKey: PTMYBOIMGWIWAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.5, ALogP 5.39, HBA 4, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: OUDJMDZZHKVBNB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.27, ALogP 2.12, HBA 6, HBD 1, PSA 107.49, QED 0.57
Compound (SMILES): CCc1cccc(N(C)C(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1
InChIKey: CJQZJOIVFANEOZ-REWPJTCUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.59, ALogP 4.85, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccnc1NCc1ccncc1
InChIKey: IRJYTBZJDRZLFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.8, ALogP 5.01, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(CC(F)(F)CN)c1cc(C3CCCCC3)c(C3CCCCC3)cc21
InChIKey: CMSSNFCWOGLFSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.58, ALogP 5.88, HBA 4, HBD 2, PSA 76.7, QED 0.5
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccnc1NCc1ccncc1
InChIKey: GTODNZCUIOSWJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.35, ALogP 5.38, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CC(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4=O)CC3)[C@@H]1C2
InChIKey: BEPBXYAZDKQJHP-KKSFZXQISA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.53, ALogP 5.95, HBA 3, HBD 0, PSA 43.86, QED 0.28
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(C[C@@H](F)CN)c1cc(C3CCCCC3)c(C3CCCCC3)cc21
InChIKey: IHIQFZIHZGMOLT-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 438.59, ALogP 5.58, HBA 4, HBD 2, PSA 76.7, QED 0.55
Compound (SMILES): Cc1[nH]nc2c1c(=O)n(C[C@H](F)CN)c1cc(C3CCCCC3)c(C3CCCCC3)cc21
InChIKey: IHIQFZIHZGMOLT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 438.59, ALogP 5.58, HBA 4, HBD 2, PSA 76.7, QED 0.55
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CC(=O)N(c5cc(F)cc(C(F)(F)F)c5)C4=O)CC3)[C@@H]1C2
InChIKey: JSGYEEFOTIZNBC-KKSFZXQISA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.52, ALogP 5.07, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIKey: RVXMXBMQJVIABA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.35, ALogP 4.36, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CCc1cccc(N2C(=O)CN(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)c1
InChIKey: STHJLURQUYMXBR-REWPJTCUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.59, ALogP 4.47, HBA 3, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1NCc1ccncc1
InChIKey: OYJAYZAEARMXTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.24, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCCCc1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1
InChIKey: NGMFUXHADICHSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.46, ALogP 4.68, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CSc1cccc(N2C(=O)CN(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)c1
InChIKey: DRMXFAVULZSLJY-AVRDEDQJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 439.63, ALogP 4.63, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CC(=O)N(c5cccc(C(F)(F)F)c5)C4=O)CC3)[C@@H]1C2
InChIKey: UETZWSBVVCKWJA-UWJYYQICSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.53, ALogP 4.93, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1cccnc1NCc1ccncc1
InChIKey: DMGHMXDGEJGPOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.45, ALogP 5.01, HBA 4, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1NCc1ccncc1
InChIKey: OTNWILINSOEKBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.35, ALogP 4.24, HBA 5, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CC(=O)N(c5ccc(Cl)c(C(F)(F)F)c5)C4=O)CC3)[C@@H]1C2
InChIKey: IYIBYPDZCUEKOW-LPHOPBHVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.97, ALogP 5.58, HBA 3, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)c1cccnc1NCc1ccncc1
InChIKey: MAVHARHYZLDACC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.45, ALogP 5.01, HBA 4, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): CCc1cccc(NC(=O)c2cccnc2NCc2ccncc2)c1
InChIKey: VPSIZGXQXQGXAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 332.41, ALogP 3.9, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CCOC(=O)c1coc(-c2cccc(NC(=O)c3cccnc3NCc3ccncc3)c2)c1
InChIKey: WILBIYXJUQSQLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.48, ALogP 4.78, HBA 7, HBD 2, PSA 106.35, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)c1cccnc1NCc1ccncc1
InChIKey: NNDHTJMIFWLTJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 396.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccnc1NCc1ccncc1
InChIKey: BYYGTPFQKSTOIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.8, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.74