lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S1
InChIKey: LINLFOKYKLOFSG-IZZDOVSWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 340.19, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1
InChIKey: LQGIBYQHUCRPIP-WUXMJOGZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.19, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3/SC(=O)NC3=O)o2)c(Br)c1
InChIKey: DGKRQVFGMGSFKL-NTUHNPAUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.22, ALogP 4.34, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)S1
InChIKey: GPQDMFPUIYMMHB-WUXMJOGZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.73, ALogP 4.06, HBA 4, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1
InChIKey: JOAMJRPTKCIKJW-WUXMJOGZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 340.19, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): CC(C)(c1ccc(Cl)cc1)c1nnc(Cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: GEBAZWFFYRSICJ-JQQDRUSQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.45, ALogP 3.28, HBA 8, HBD 4, PSA 115.93, QED 0.39
Compound (SMILES): CCCc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: WCABKJAVWMAUKO-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 414.91, ALogP 1.25, HBA 8, HBD 4, PSA 115.93, QED 0.56
Compound (SMILES): CCCCc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: TVKCYMZJNJGCLW-SFKBXODTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.94, ALogP 1.64, HBA 8, HBD 4, PSA 115.93, QED 0.53
Compound (SMILES): CCCCCc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: FMJSEANJXCYOSD-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.97, ALogP 2.03, HBA 8, HBD 4, PSA 115.93, QED 0.46
Compound (SMILES): Cn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
InChIKey: MTQYIGCUBBMQCJ-AEJSXWLSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Ovis aries
UniProt: P35342
Assay: Binding affinity to sheep adenosine A3 receptor
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 243.31, ALogP 1.96, HBA 5, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat adenosine A2A receptor
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(=O)[nH]c12
InChIKey: XOHNDYRNYQARPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 438.52, ALogP 4.09, HBA 5, HBD 2, PSA 89.65, QED 0.44
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: WWELUXQZNVVTBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(Cl)nc12
InChIKey: ZUENDXIRQKLKPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.94, ALogP 5.44, HBA 4, HBD 1, PSA 60.45, QED 0.35
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3c(C(F)(F)F)cccc3n2)CC1
InChIKey: PYBPLGUVZYIGCJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 494.54, ALogP 3.25, HBA 7, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(COP(=O)(O)O)C[C@H]12
InChIKey: FTSUGKZNIRUKKK-OFVUKCMBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Activation of human P2Y1 receptor expressed in human 1321N1 cells assessed as induction of calcium flux by FLIPR assay
Measurement: EC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.71, ALogP -0.55, HBA 9, HBD 5, PSA 176.84, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)S1
InChIKey: SXAUTKUIIXFACR-SDQBBNPISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.31, ALogP 2.67, HBA 6, HBD 3, PSA 116.84, QED 0.74
Compound (SMILES): Cc1ccc(N2CCC(N3CCN(C(=O)N4CCOCC4)CC3)CC2)c2[nH]c(-c3c(N[C@@H](CO)Cc4ccccc4Br)cc[nH]c3=O)nc12
InChIKey: XPLLJHNWHMGQEJ-AREMUKBSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 733.71, ALogP 4.04, HBA 8, HBD 4, PSA 133.06, QED 0.21
Compound (SMILES): CCC(=O)c1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(N4CCN(C)CC4)cc2)C(=O)NC3=O)c1
InChIKey: ABNRWDFBKNMBQO-DIBXZPPDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 509.61, ALogP 4.5, HBA 7, HBD 3, PSA 93.78, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)C=C(Cc1cccs1)C3)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: ZRQUTIZWUGFFLE-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.68, ALogP 5.14, HBA 8, HBD 1, PSA 82.09, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KPHDBQWTCKBKIL-XIJWKTHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 900.05, ALogP -3.51, HBA 12, HBD 12, PSA 394.44, QED 0.02
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PYBNVPBCTAEKPN-MNAPGUCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 479.58, ALogP 0.26, HBA 5, HBD 4, PSA 147.62, QED 0.39
Compound (SMILES): CCCCCCCc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: WRCPYNKCFOFQCH-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 471.02, ALogP 2.81, HBA 8, HBD 4, PSA 115.93, QED 0.39
Compound (SMILES): COc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: AOYNLAYZVSZWGA-LFHLZQBKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.86, ALogP 0.31, HBA 9, HBD 4, PSA 125.16, QED 0.56
Compound (SMILES): CSc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: HQQDMCVDRWNAJB-LFHLZQBKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.92, ALogP 1.02, HBA 9, HBD 4, PSA 115.93, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(C(F)(F)F)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QVYFNDLMKUWWNC-LPUQOGTASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.83, ALogP 1.32, HBA 8, HBD 4, PSA 115.93, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(CC(F)(F)F)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NUQDEHLJOCKONX-IRHMCKRBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.85, ALogP 1.4, HBA 8, HBD 4, PSA 115.93, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)/C(=C3\SC(=S)NC3=O)c3ccccc32)cc1
InChIKey: QNMKHHLSUSDJFU-PFONDFGASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.51, ALogP 2.59, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): CCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
InChIKey: VNYUXHOJOYUEEJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 428.54, ALogP 0.91, HBA 9, HBD 2, PSA 111.31, QED 0.44
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: WZXFOAZZXYPSMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: BGYXBDWCLAKHEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.41, ALogP 4.09, HBA 5, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(Cl)nc12
InChIKey: KMOLAOJTGUCZGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 6.09, HBA 4, HBD 1, PSA 60.45, QED 0.29
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCCc3ccccc3)c(Cl)nc12
InChIKey: VCMJTAVRHDVBBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.97, ALogP 5.83, HBA 4, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(Cl)nc12
InChIKey: LHRNJHNQJHRXON-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.97, ALogP 5.45, HBA 5, HBD 1, PSA 69.68, QED 0.31
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(Cl)nc12
InChIKey: IQGATJOTVOKJCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 444.93, ALogP 5.58, HBA 4, HBD 1, PSA 60.45, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SDJCVHZDMZOUDX-LJWNLINESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 572.66, ALogP 1.79, HBA 6, HBD 5, PSA 162.06, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIKey: GQTQFZUTXSDLLQ-UFYCRDLUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.5, ALogP 0.68, HBA 4, HBD 4, PSA 113.32, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(C4CCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JHOYDOIEDNFLJW-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 440.95, ALogP 1.95, HBA 8, HBD 4, PSA 115.93, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccccc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RQZJBAOEHONXHJ-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 448.93, ALogP 1.96, HBA 8, HBD 4, PSA 115.93, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc(Cl)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YZIZVZHMSVHPHJ-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.37, ALogP 2.62, HBA 8, HBD 4, PSA 115.93, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CQCPCQSVBVILAS-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.92, ALogP 1.36, HBA 9, HBD 4, PSA 128.82, QED 0.46
Compound (SMILES): CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1
InChIKey: KUYGVYFIDZUETM-ZSOIEALJSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 357.35, ALogP 2.96, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S1
InChIKey: UIMHJXKZSBKDFD-SDQBBNPISA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 394.21, ALogP 3.76, HBA 6, HBD 2, PSA 109.23, QED 0.47
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: OFCNQBFNYGMDQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.82, ALogP 4.74, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: VMTZCTQCFMWSEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 352.42, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: JIYLUSOKVKCFJF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 382.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: QLDONWGCRXGAIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.86, ALogP 5.26, HBA 5, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): O=C(c1ccccc1)c1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: LQFHHNJNCSFAOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.45, ALogP 5.78, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1cc([C@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-KEDVUCMTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: Ki = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): O=C(O)CCn1ccc(C(=O)c2ccccc2)c1
InChIKey: SZVSICYEXHCWBP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 243.26, ALogP 2.19, HBA 3, HBD 1, PSA 59.3, QED 0.82
Compound (SMILES): O=C(O)CCCn1ccc(C(=O)c2ccccc2)c1
InChIKey: DMGGHIOFOITOLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 257.29, ALogP 2.58, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2nn[nH]n2)c1
InChIKey: WONSNJKOBYCBKA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 239.24, ALogP 1.22, HBA 5, HBD 1, PSA 76.46, QED 0.7
Compound (SMILES): O=C(c1ccccc1)c1cccn1-c1nn[nH]n1
InChIKey: HPULAOSZPZMNPD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Fischer-344 rat lens homogenate by spectrometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.24, ALogP 1.22, HBA 5, HBD 1, PSA 76.46, QED 0.7
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-JKSUJKDBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-HZPDHXFCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): Cc1cccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)n1
InChIKey: XXVZNRFVFGTJQM-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.94, ALogP 1.67, HBA 9, HBD 4, PSA 128.82, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cn1
InChIKey: QAAWYBXGBQHTHR-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.94, ALogP 1.67, HBA 9, HBD 4, PSA 128.82, QED 0.45
Compound (SMILES): Cc1cc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)ccn1
InChIKey: XLYBELAZFYADEG-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.94, ALogP 1.67, HBA 9, HBD 4, PSA 128.82, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5cn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YTHBFDUHBKYYQI-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human recombinant SGLT2 expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.98, ALogP 2.51, HBA 9, HBD 4, PSA 128.82, QED 0.33
Compound (SMILES): O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCCCC1
InChIKey: BKJXHTXGHDYMGI-BZUAXINKSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.38, ALogP 1.15, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIKey: YLFMGINTBAGZCH-YLFCFFPRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease using DABCYL-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 15 mins before substrate addition measured over 15 mins by fluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.43, ALogP 0.66, HBA 5, HBD 2, PSA 88.1, QED 0.74
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIKey: FNJDYKVKCOWDKN-IGHBBLSQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease using DABCYL-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 15 mins before substrate addition measured over 15 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 320.35, ALogP -0.36, HBA 5, HBD 2, PSA 88.1, QED 0.77
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(Cc3ccccc3Cl)ccc2O)SC1=S
InChIKey: ROHQDSVKFWJZIR-BOPFTXTBSA-N
Target: LL-diaminopimelate aminotransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93ZN9
Assay: Inhibition of Arabidopsis thaliana LL-DAP-AT expressed in Escherichia coli by aminobenzaldehyde-based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 389.93, ALogP 4.86, HBA 4, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): CC(=O)NN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S
InChIKey: TXLJNTGPMJQXJR-DAXSKMNVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.22, ALogP 2.29, HBA 5, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O
InChIKey: PJPVQHJGBFTRDK-GHXNOFRVSA-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 325.48, ALogP 3.44, HBA 5, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IRJBYMFVFODZTL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 5.79, HBA 5, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: FJMIUNJCELHTHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.48, ALogP 6.09, HBA 4, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IILYBKYBRATCRC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 5.19, HBA 6, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccccc1
InChIKey: PCQHQQZQXRSVDE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.46, ALogP 5.29, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: HXUJIGVGVYJAGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 5.3, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-WAABAYLZSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction of [3H]estradiol-17beta-glucuronide uptake after 3 mins by beta-counting
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-HKTJVKLFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: OJSUGALSWDZDPW-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 587.04, ALogP 4.77, HBA 5, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SDSTZLISEIZBEK-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 620.59, ALogP 5.14, HBA 5, HBD 1, PSA 100.62, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: SSUGDKOLNYAHSD-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 595.67, ALogP 4.19, HBA 6, HBD 1, PSA 103.86, QED 0.44
Compound (SMILES): CSc1ncnc2c1NCN2CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OYYQUTJIJZSTIH-BEOOSWCLSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 480.68, ALogP 5.11, HBA 7, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): Fc1cccc(Cl)c1/C=N/N=C1c2ccccc2-c2ccccc21
InChIKey: GDDPFPHCLQALSU-FSJBWODESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.78, ALogP 5.33, HBA 2, HBD 0, PSA 24.72, QED 0.35
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1-c1cccc2c1ccc1c3ccccc3ccc21
InChIKey: XKLQVELGUHTGQI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.51, ALogP 6.96, HBA 3, HBD 0, PSA 39.07, QED 0.25
Compound (SMILES): CCOC(=O)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: IUDVWUDBPHRZIE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.42, ALogP 2.99, HBA 5, HBD 1, PSA 88.7, QED 0.57
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIKey: YNKFKLFVTKMEFQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.9, ALogP 3.77, HBA 7, HBD 2, PSA 121.36, QED 0.42
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N)cc1-2
InChIKey: HESZCBPBMARJCH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 468.47, ALogP 2.7, HBA 8, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): CNc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIKey: ITAROIZXXBCKOA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.5, ALogP 3.15, HBA 8, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3N3CCOCC3)cc1-2
InChIKey: CAQFGELJFOQHOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 538.56, ALogP 2.95, HBA 9, HBD 2, PSA 133.83, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1O
InChIKey: LEJHECNHNIKBPL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.84, ALogP 5.42, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cccc(Br)c1O
InChIKey: DOFNHGGYAVHZBW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.29, ALogP 5.53, HBA 2, HBD 2, PSA 52.57, QED 0.56
Compound (SMILES): O=C(c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: MBLSOEXVEPXAFY-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.58, ALogP 3.52, HBA 6, HBD 1, PSA 113.51, QED 0.5
Compound (SMILES): O=C(c1ccccn1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KTXPWQMRCCXMLX-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 553.58, ALogP 3.52, HBA 6, HBD 1, PSA 113.51, QED 0.5
Compound (SMILES): O=C(c1cccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KRQSYJIYPLUQBO-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.58, ALogP 3.52, HBA 6, HBD 1, PSA 113.51, QED 0.5
Compound (SMILES): CCOc1cccc2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c(=O)oc12
InChIKey: VIFIENAOUFLWLB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.38, ALogP 3.71, HBA 6, HBD 1, PSA 98.6, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)OC(C(=O)NC1CC1)c1ccccc1
InChIKey: NDBSWSJMVDPDIJ-MDWZMJQESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20
Measurement: IC50 = 31620 nM (pChEMBL 4.5)
Descriptors: MW 389.37, ALogP 4.28, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): O=C(OCc1cn2ccccc2n1)c1c2c(nc3ccccc13)CCC2
InChIKey: IJYKXCKKSBTODR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20
Measurement: IC50 = 35480 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.39, ALogP 3.73, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(C)cc2)nc1C
InChIKey: LXAKQLULUBLGTI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20
Measurement: IC50 = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.5, ALogP 4.93, HBA 7, HBD 0, PSA 89.71, QED 0.39
Compound (SMILES): CN1CCN(c2ncccc2C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)CC1
InChIKey: OEPDBYUBFMZPNU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 551.61, ALogP 2.86, HBA 9, HBD 2, PSA 127.84, QED 0.39
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIKey: SYFDUZQHFKRFGW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 461.88, ALogP 4.18, HBA 5, HBD 2, PSA 102.9, QED 0.44
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3N)cc1-2
InChIKey: YLPODTNJULRBKP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 442.45, ALogP 3.11, HBA 6, HBD 3, PSA 128.92, QED 0.45
Compound (SMILES): CNc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2
InChIKey: DFRCVZZSHQCWNK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 456.48, ALogP 3.56, HBA 6, HBD 3, PSA 114.93, QED 0.42
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3N3CCOCC3)cc1-2
InChIKey: IGRCHSUORINQGN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.55, ALogP 3.36, HBA 7, HBD 2, PSA 115.37, QED 0.42
Compound (SMILES): Cc1cccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1O
InChIKey: HOMOYDOJHAMLLJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 38230 nM (pChEMBL 4.420000076293945)
Descriptors: MW 364.42, ALogP 5.07, HBA 2, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1O
InChIKey: HHAIRBJJFBLIDZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 419.28, ALogP 6.07, HBA 2, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Br)cc(Br)c1O
InChIKey: XCGWRJUUHHWCDA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 12420 nM (pChEMBL 4.909999847412109)
Descriptors: MW 508.19, ALogP 6.29, HBA 2, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1
InChIKey: YFTNIUONYOIXQQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.45, ALogP 5.38, HBA 2, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Cl)c1O
InChIKey: OKZGFLXEHJXCJM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.85, ALogP 4.99, HBA 3, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: PVSIUMMRWKXDQI-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 588.03, ALogP 4.17, HBA 6, HBD 1, PSA 113.51, QED 0.43
Compound (SMILES): O=C(c1ccc(C(F)(F)F)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JXGZVPQNJLPIJI-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 621.58, ALogP 4.54, HBA 6, HBD 1, PSA 113.51, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1
InChIKey: XFTABBDNRWFISL-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.65, ALogP 3.58, HBA 7, HBD 1, PSA 116.75, QED 0.44
Compound (SMILES): O=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: BJYVJTMJQKDWCY-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 622.69, ALogP 4.12, HBA 7, HBD 1, PSA 116.75, QED 0.42
Compound (SMILES): O=C(c1ccc(N2CCOCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: AERQFFVIPCVLOX-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 638.69, ALogP 3.35, HBA 8, HBD 1, PSA 125.98, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)CC1
InChIKey: KSXYQIJYFSNPEV-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 659.75, ALogP 4.45, HBA 7, HBD 1, PSA 130.16, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)CC1
InChIKey: RGUYWJIIGGMBKL-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 673.78, ALogP 4.84, HBA 7, HBD 1, PSA 130.16, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)C1
InChIKey: HOTXSNGAZNYULY-IBGZPJMESA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 645.72, ALogP 4.06, HBA 7, HBD 1, PSA 130.16, QED 0.5