lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1
InChIKey: MCULMARMAXIZPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 397.71, ALogP 2.89, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: CRXJBISLCDTJDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.45, ALogP 3.12, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccncn4)c4ccccc43)c(Cl)c2)n1
InChIKey: LQIGPRDZPAZFNW-HAHDFKILSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nccs4)c4ccccc43)c(Cl)c2)n1
InChIKey: KVUXXTSFKCYQJS-QNGOZBTKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.02, ALogP 5.68, HBA 6, HBD 1, PSA 80.12, QED 0.32
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nc5ccccc5s4)c4ccccc43)c(Cl)c2)n1
InChIKey: HHLFFPPEKMTIFW-QJOMJCCJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 604.08, ALogP 6.83, HBA 6, HBD 1, PSA 80.12, QED 0.22
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nc5ccccc5[nH]4)c4ccccc43)c(Cl)c2)n1
InChIKey: MPMWRYXLLWSRCO-QJOMJCCJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.03, ALogP 6.1, HBA 5, HBD 2, PSA 95.91, QED 0.24
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccco4)c4ccccc43)c(Cl)c2)n1
InChIKey: SJKFIBOLSXOKSH-KQWNVCNZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.97, ALogP 5.81, HBA 5, HBD 1, PSA 80.37, QED 0.33
Compound (SMILES): Cc1cc(N)nc(CC(C)CCF)c1
InChIKey: SSLIYTOKLPEXCV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 196.27, ALogP 2.51, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): COCCC(C)Cc1cc(C)cc(N)n1
InChIKey: VQQIZVJSKCUKHT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 208.31, ALogP 2.19, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): CSCCC(C)Cc1cc(C)cc(N)n1
InChIKey: KWJDPDPEKYCJHV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 224.37, ALogP 2.9, HBA 3, HBD 1, PSA 38.91, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MBDHTDOTFOZBKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.8, ALogP 5.36, HBA 4, HBD 4, PSA 111.9, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: WATMTTMLMLQUGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.36, ALogP 3.69, HBA 4, HBD 4, PSA 111.9, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: OYQFKYKJLYRXRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.81, ALogP 4.34, HBA 4, HBD 4, PSA 111.9, QED 0.41
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: YMJGKYJHZYOMPL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.37, ALogP 4.13, HBA 5, HBD 0, PSA 105.27, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O
InChIKey: AXTKTZHLZLOIIO-PBEPODTISA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 502.52, ALogP -2.09, HBA 8, HBD 7, PSA 228.3, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: KYUFGGNCJRWMDN-GOYXDOSHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.55, ALogP -0.81, HBA 7, HBD 6, PSA 208.07, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UZHDXKSOQKQWPH-KTQQPIDFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein (1 to 140 residues) expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 692.67, ALogP -1.68, HBA 16, HBD 8, PSA 251.36, QED 0.08
Compound (SMILES): COc1cccc(OCCOCCCN2CCCCCC2)c1
InChIKey: CRNTZNDTRWBBPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.43, ALogP 3.36, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-MCIONIFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C3
InChIKey: PZLHUTSSXDECRM-KOSFKDODSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 759.71, ALogP -2.3, HBA 10, HBD 9, PSA 309.88, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@H](C)O
InChIKey: QTNRFRVPGRRMLR-XHJIKMKMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 840.87, ALogP -2.03, HBA 11, HBD 10, PSA 338.98, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@H](C)O
InChIKey: IIKLKWBSZXNMHK-CIGSZAAZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 741.74, ALogP -2.17, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: AIJBCOSXKLWVGZ-XNDJVSOBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 682.67, ALogP -1.21, HBA 9, HBD 8, PSA 280.78, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(OP(=O)(O)O)ccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KJEJOOXWIJYVOZ-KUVQTUHOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 695.67, ALogP -1.12, HBA 9, HBD 9, PSA 296.57, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2cc(OP(=O)(O)O)ccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DTITVHKXPDQOPB-NRILADTPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 706.69, ALogP -0.45, HBA 9, HBD 8, PSA 280.78, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccc(OP(=O)(O)O)cc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GACDUZYHSDFHNR-PRBLUTEPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 709.69, ALogP -1.19, HBA 9, HBD 9, PSA 296.57, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1cccc(OP(=O)(O)O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XGNGEUFJNLEPOP-RTJPNRRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 682.67, ALogP -1.21, HBA 9, HBD 8, PSA 280.78, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)N2C1=O
InChIKey: MYQWIYLNQXTZLF-GSCFKDCGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 711.67, ALogP -3.06, HBA 10, HBD 9, PSA 309.88, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CC[C@@H]2CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)N2C1=O
InChIKey: MYQWIYLNQXTZLF-MXXZCERBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 711.67, ALogP -3.06, HBA 10, HBD 9, PSA 309.88, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C3
InChIKey: PZLHUTSSXDECRM-IFIASYGTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 759.71, ALogP -2.3, HBA 10, HBD 9, PSA 309.88, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZKTXWHQCBUBYPW-USPVEINMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 789.78, ALogP -1.2, HBA 10, HBD 9, PSA 309.88, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)CCc1ccc(OP(=O)(O)O)cc1)CC3)C(N)=O
InChIKey: UIJCKLYFZVETDO-PRBLUTEPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 702.66, ALogP -1.42, HBA 9, HBD 8, PSA 280.78, QED 0.1
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](NC(=O)/C=C/c3ccc(OP(=O)(O)O)cc3)C(=O)N21)C(=O)NCc1ccccc1
InChIKey: JPWWIKGPDPHWJU-MHRYKNMFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 641.62, ALogP 0.88, HBA 7, HBD 6, PSA 217.46, QED 0.13
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@H]2CC[C@H](NC(=O)/C=C/c3ccc(OP(=O)(O)O)cc3)C(=O)N21)C(=O)NCc1ccccc1
InChIKey: JPWWIKGPDPHWJU-KZMNYXCCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 641.62, ALogP 0.88, HBA 7, HBD 6, PSA 217.46, QED 0.13
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H]2CC[C@H](NC(=O)/C=C/c3ccc(OP(=O)(O)O)cc3)C(=O)N21)C(=O)NCc1ccccc1
InChIKey: JPWWIKGPDPHWJU-NBDNWSHHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 641.62, ALogP 0.88, HBA 7, HBD 6, PSA 217.46, QED 0.13
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3)C(=O)NCc1ccccc1
InChIKey: QLDOOJBFNCPFFL-MEAKHWMCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 689.66, ALogP 1.63, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C=C3)C(=O)NCc1ccccc1
InChIKey: WUTUQAUOFQUSAD-MEAKHWMCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 687.65, ALogP 1.71, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(OP(=O)(O)O)ccc2[nH]1)CC3)C(=O)NCc1ccccc1
InChIKey: AZRSLUWQORPJPG-NSVAZKTRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 702.66, ALogP 1.71, HBA 7, HBD 7, PSA 233.25, QED 0.11
Compound (SMILES): O=C(O)CCCNC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3
InChIKey: ZLCMNDTYANSVHL-WFZQJCLNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 557.5, ALogP 1.54, HBA 6, HBD 5, PSA 182.57, QED 0.16
Compound (SMILES): NC(=O)C1CCN(C(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)/C=C/c2ccc(OP(=O)(O)O)cc2)CC4)C1
InChIKey: HLAPTXCLBCSAJN-OXNOFQFRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 568.52, ALogP 0.89, HBA 6, HBD 4, PSA 179.57, QED 0.28
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3)C(=O)O
InChIKey: BRAKQRPTVLFOGU-WPNUYCOSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 600.52, ALogP 0.4, HBA 7, HBD 6, PSA 225.66, QED 0.15
Compound (SMILES): COC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3
InChIKey: KKQNKGBTDQCLTO-AOJQLELESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 614.55, ALogP 0.48, HBA 8, HBD 5, PSA 214.66, QED 0.13
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3)C(N)=O
InChIKey: NBDPKWNJDKYQAG-WPNUYCOSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 599.54, ALogP -0.2, HBA 7, HBD 6, PSA 231.45, QED 0.15
Compound (SMILES): CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3
InChIKey: GVJUMJKIUROVHM-AOJQLELESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 613.56, ALogP 0.06, HBA 7, HBD 6, PSA 217.46, QED 0.15
Compound (SMILES): CC(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3
InChIKey: GSQINWHDDXTZNB-DPGONCBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 641.62, ALogP 0.84, HBA 7, HBD 6, PSA 217.46, QED 0.14
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: AHIGNMOICQUWNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 390.37, ALogP 3.12, HBA 5, HBD 2, PSA 84.47, QED 0.53
Compound (SMILES): COCc1ccc2c(C3=C(c4cn(C)c5ccc(F)cc45)C(=O)NC3=O)coc2c1
InChIKey: GQQMDLYMWXOHAK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.4, ALogP 3.78, HBA 5, HBD 1, PSA 73.47, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2cc(F)cc(F)c2)cc1OC
InChIKey: KYGMQKOVZLAUNI-PFWMLDTASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 98600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 448.42, ALogP 2.98, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2F)cc1OC
InChIKey: NTWBLXIKHNDWTO-YRYLYKBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 430.43, ALogP 2.84, HBA 5, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2Cl)cc1OC
InChIKey: UGRLXBNVYASYNP-YRYLYKBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.89, ALogP 3.36, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2cccc(Cl)c2)cc1OC
InChIKey: NRHWNPMAXZZLFZ-JEJOPICUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 446.89, ALogP 3.36, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc2ccccc12
InChIKey: PBUNKRPLRQAAKL-SQKCAUCHSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.34, ALogP 2.24, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc2ccccc2c1
InChIKey: DMYSGIGMKMTRRY-SQKCAUCHSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 279.34, ALogP 2.24, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc2c(c1)OCO2
InChIKey: ADUNUFXTEOVBPY-IDMXKUIJSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.29, ALogP 0.82, HBA 5, HBD 2, PSA 90.23, QED 0.84
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: HZQAYFMNTUFTDZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 398.57, ALogP 5.17, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GHKVAAPTNWFDFP-ROMFRFKVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.28, ALogP 2.08, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: KJRVCYQOURUJNS-JCGITXMQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9.13 nM (pChEMBL 8.039999961853027)
Descriptors: MW 393.88, ALogP 1.67, HBA 8, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: MCWKNNFERCKYEZ-JJSDLRPOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 428.32, ALogP 2.33, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: SKEFGDREBIAUKI-HAXDFEGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.52, ALogP 2.73, HBA 9, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: XRENBVUKDQUOEX-AEVYOOLXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 479.97, ALogP 3.38, HBA 9, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): COc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: BQVHAOBYHJYZSQ-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.22, ALogP 1.8, HBA 6, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(C(C)(C)C)cc32)cc1O
InChIKey: CFJGSVKNNIFWEA-PDGQHHTCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.49, ALogP 3.27, HBA 6, HBD 3, PSA 100.55, QED 0.5
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(C4CCCC4)cc32)cc1O
InChIKey: JYXVTNQLJPOFBP-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.5, ALogP 3.63, HBA 6, HBD 3, PSA 100.55, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc2c(c1)/C(=C/NCc1cc(O)c(-c3ccccc3)cn1)C(=O)NC2=O
InChIKey: SINBAVMVYAQOKD-HMAPJEAMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.5, ALogP 4.15, HBA 5, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: DCVDKKGXPNGVFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.43, ALogP 4.82, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIKey: LDORSZCZJLCJQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.33, ALogP 4.56, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): COC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: GJGRAMGTQURCNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.47, ALogP 3.59, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: DVPAFQJRBKXLSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.5, ALogP 4.68, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: WWYOUXCBBIIJAP-AQTBWJFISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.86, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(N)=O)c4ccccc43)c(Cl)c2)n1
InChIKey: JVCNCLXWVYBVPY-AQTBWJFISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.88, ALogP 4.39, HBA 4, HBD 1, PSA 81.22, QED 0.59
Compound (SMILES): CCCNC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(C)n3)cc2Cl)CCC1(F)F
InChIKey: VTHPUFGBIATHEY-PGMHBOJBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.96, ALogP 5.43, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)n1
InChIKey: XKZZIPLEGIRBDK-HKWRFOASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescent P450 inhibition assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.93, ALogP 4.01, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: GBYRDHGWZPNCKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.8, ALogP 5.36, HBA 4, HBD 4, PSA 111.9, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: JSAJMPSTISZDSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.36, ALogP 4.71, HBA 4, HBD 4, PSA 111.9, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccccc1C(F)(F)F
InChIKey: XTUOFPOMGIJOIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.36, ALogP 4.71, HBA 4, HBD 4, PSA 111.9, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: YHNBWLYKHUTSNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.36, ALogP 4.71, HBA 4, HBD 4, PSA 111.9, QED 0.38
Compound (SMILES): COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HVJOIRMQZXEGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.47, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CFYAUZPZSBAQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.45
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: MJKRYUCQHJLOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3
InChIKey: UECRKCWZGHOARV-DVUPZSMESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.41, ALogP 1.05, HBA 5, HBD 4, PSA 159.26, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3)C(N)=O
InChIKey: AZJLYJILJGDCNL-XAHSLIFXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 25060 nM (pChEMBL 4.599999904632568)
Descriptors: MW 542.49, ALogP 0.55, HBA 6, HBD 5, PSA 188.36, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3)C(N)=O
InChIKey: OBXCXNJNBYMTER-ZVXGJPFPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 655.65, ALogP 1.23, HBA 7, HBD 6, PSA 217.46, QED 0.13
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3)C(N)=O
InChIKey: UHQDTFYIAWCJJB-WPOOEIAISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 618.61, ALogP 0.3, HBA 7, HBD 5, PSA 211.42, QED 0.13
Compound (SMILES): CS(=O)(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)CC3)C(N)=O
InChIKey: GNIZQNBAFKDVNQ-ZBWWTEJSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 634.6, ALogP -0.03, HBA 8, HBD 5, PSA 222.5, QED 0.16
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: IWZVXJGBFMZTOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 376.34, ALogP 3.34, HBA 5, HBD 2, PSA 84.47, QED 0.53
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: JBKILIGSDAQHSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 516.27, ALogP 4.24, HBA 5, HBD 1, PSA 73.47, QED 0.33
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIKey: RUFDOJCBPILYMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.79, ALogP 4.28, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIKey: NZVVXITYPLCRRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 424.82, ALogP 3.78, HBA 5, HBD 2, PSA 84.47, QED 0.49
Compound (SMILES): COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIKey: WUOHKHFXIHJLCK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 352.5, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: HLCHODGVFAWXHE-CSOSIKBCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 459.55, ALogP 3.12, HBA 9, HBD 3, PSA 105.32, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: BCVLVMKKFUPZOJ-WJUSGVQTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 493.99, ALogP 3.77, HBA 9, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: NHVSFMHVXXRXTK-FKVZXCLDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.59, ALogP 3.37, HBA 9, HBD 3, PSA 105.32, QED 0.46
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: HBQQLUQZBVQYNK-OHNWYQNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 520.03, ALogP 4.02, HBA 9, HBD 3, PSA 105.32, QED 0.33
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1cc(O)c(-c2ccoc2)cn1
InChIKey: GRHBWBKPNDESBC-IUXPMGMMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 487.25, ALogP 3.05, HBA 6, HBD 3, PSA 104.46, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc2c(c1)/C(=C/NCc1cc(O)c(-c3ccoc3)cn1)C(=O)NC2=O
InChIKey: BHNRAKLQOOFPBU-JAIQZWGSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.47, ALogP 3.75, HBA 6, HBD 3, PSA 104.46, QED 0.44
Compound (SMILES): O=C1NC(=O)c2ccc(C3CCCC3)cc2/C1=C/NCc1cc(O)c(-c2ccoc2)cn1
InChIKey: OZOLFJMARMOUPD-UUYOSTAYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.48, ALogP 4.11, HBA 6, HBD 3, PSA 104.46, QED 0.42
Compound (SMILES): COc1cc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)ccn1
InChIKey: NGZYDAIQUAXFCP-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.22, ALogP 2.25, HBA 5, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): COc1coc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1=O
InChIKey: TTZFBKMBXFAYAR-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 405.2, ALogP 1.81, HBA 6, HBD 2, PSA 97.64, QED 0.6
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: GOYBAYBWIMTDHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 495.35, ALogP 4.48, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: JVRUXONLQGYKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.35, ALogP 4.65, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: GZZYLEZVFVDDCG-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 546.53, ALogP 5.24, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCN(C)C)c4ccccc43)c(Cl)c2)n1
InChIKey: XOUHJUVMKMDVFQ-XLNRJJMWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 528, ALogP 4.58, HBA 5, HBD 1, PSA 70.47, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCC(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: LQUBGKQHGZLFAC-UYRXBGFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.92, ALogP 4.1, HBA 5, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCC(N)=O)c4ccccc43)c(Cl)c2)n1
InChIKey: YFMAYAHNRGYBRU-UYRXBGFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.93, ALogP 3.5, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c2cc1NC(=O)[C@@H]1CCCN1
InChIKey: PXVOZEZXKFLOOY-HNNXBMFYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.93, ALogP 3.47, HBA 9, HBD 3, PSA 115.86, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cccc(OC(F)(F)F)c1
InChIKey: YGLRBKJUBLFROV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.36, ALogP 4.59, HBA 5, HBD 4, PSA 121.13, QED 0.36
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: LAWNZGSYHJNMKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.38, ALogP 4.71, HBA 5, HBD 4, PSA 121.13, QED 0.34
Compound (SMILES): COc1cc(Cl)c(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: OTRALRLFRVAHFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.83, ALogP 5.37, HBA 5, HBD 4, PSA 121.13, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: WNZBMWJEOYZHRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.35, ALogP 4.85, HBA 4, HBD 4, PSA 111.9, QED 0.34
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2ccc(C)c(Cl)c2)n1
InChIKey: ACBIPOZTZXTKMQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 451.98, ALogP 3.9, HBA 7, HBD 3, PSA 108.25, QED 0.23
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2cccc(Br)c2)n1
InChIKey: NHLXGOGTTDWZPR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 482.41, ALogP 3.7, HBA 7, HBD 3, PSA 108.25, QED 0.21
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: PPXOTGGYVKBLCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.51, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(CCN2CCC(C(O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: YTQJBBJHLKKOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 4.04, HBA 5, HBD 1, PSA 51.16, QED 0.63