lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12
InChIKey: PDZIFOILZWGZSR-VQTJNVASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.47, ALogP 4.1, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): C/C=C1/[C@H]2OC=C(C(=O)O)[C@H]1CC(=O)OC[C@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HYGUFHOLLCKYHM-BASFMAEZSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Mus musculus
UniProt: P35428
Assay: Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 524.48, ALogP -0.19, HBA 12, HBD 6, PSA 201.67, QED 0.17
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cnccn2)c1
InChIKey: DNBLEGKEAFUTBA-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.77, ALogP 4.77, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): Clc1ccccc1CCOc1cncc(N2CCNCC2)n1
InChIKey: SJCOZNMAFPWOOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.81, ALogP 2.16, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1cccc(Cl)c1
InChIKey: VWIROOBEVMTLIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.81, ALogP 1.39, HBA 6, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): CCCc1cc(N2CCNC(=O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: HWLUXUTZKRYIFF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.42, ALogP 0.87, HBA 6, HBD 3, PSA 114.34, QED 0.77
Compound (SMILES): CCN1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1
InChIKey: GXRHJQDLOAPBIK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 490.61, ALogP 6.04, HBA 6, HBD 2, PSA 84.12, QED 0.3
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-n2cccn2)c1
InChIKey: IIYFRQNZGWWAJR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.76, ALogP 4.5, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1
InChIKey: PPCHGKPZIRTPDN-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.83, ALogP 5.92, HBA 4, HBD 1, PSA 67.77, QED 0.43
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1Cl
InChIKey: ULTUTYRTZUGKHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 334.81, ALogP 1.39, HBA 6, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): Cc1cc(N2CCNCC2)nn(CCOc2ccccc2Cl)c1=O
InChIKey: BNSRDSRLIYKKSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.83, ALogP 1.69, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1
InChIKey: AUGORKAZFBKKEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 0.73, HBA 6, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1cccc(Cl)c1Cl
InChIKey: QEEXOQKIMOPQAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 369.25, ALogP 2.04, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(N)=O)sc2n1
InChIKey: PMCZITMCECKPEM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 207.26, ALogP 1.29, HBA 4, HBD 2, PSA 82, QED 0.74
Compound (SMILES): Cc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: DDLJAULLOOCAIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 291.38, ALogP 0.7, HBA 6, HBD 3, PSA 97.27, QED 0.76
Compound (SMILES): CCCc1cc(N2CCC(C(N)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MCCFRAKLOFHVJQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.47, ALogP 1.63, HBA 6, HBD 3, PSA 128.33, QED 0.75
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@]2(CCCN(CCCCc3ccccc3)C2)O1
InChIKey: CSPPYCUFANIFMM-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 365.52, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@]2(CCCN(CCCCc3ccccc3)C2)O1
InChIKey: CSPPYCUFANIFMM-BJKOFHAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 365.52, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)=O
InChIKey: NPEJHDQUNGKNRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.37, ALogP 0.63, HBA 7, HBD 3, PSA 119.05, QED 0.39
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ZEKJNLVRFKSDCF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.43, ALogP 2.29, HBA 7, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)cc1
InChIKey: SWKDNWUHHADZQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.42, ALogP 2.43, HBA 7, HBD 3, PSA 101.98, QED 0.31
Compound (SMILES): COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIKey: GWDZRGQRNHELQM-VEKSOEEBSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Mus musculus
UniProt: P35428
Assay: Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 552.57, ALogP 0.5, HBA 12, HBD 6, PSA 176.76, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(C)n1
InChIKey: AJNNVSJLRGTTPV-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.81, ALogP 4.67, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCc1cc(C)nc2sc(C(N)=O)c(N)c12
InChIKey: DBJFACCSLIVTRL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 249.34, ALogP 2.24, HBA 4, HBD 2, PSA 82, QED 0.87
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Eck
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3s2)ccc2[nH]ccc12
InChIKey: ZDISSWUDAVTQSK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 477.64, ALogP 7.35, HBA 5, HBD 2, PSA 67.74, QED 0.28
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(CCN(C)C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: HDYPWSDXJZTYPP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.68, ALogP 5.58, HBA 7, HBD 2, PSA 87.36, QED 0.27
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@]2(CCCN(CCCc3ccccc3)C2)O1
InChIKey: ZQQMWLKKSVHRHG-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@]2(CCCN(CCc3ccccc3)C2)O1
InChIKey: MPYFPWRZHBPIGT-FCHUYYIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.46, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): N#Cc1ccccc1OCCn1nc(N2CCNCC2)ccc1=O
InChIKey: PNVKQSQDSCLVFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.37, ALogP 0.6, HBA 7, HBD 1, PSA 83.18, QED 0.87
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(S(C)(=O)=O)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: WUWJDRGPTHRZQB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.65, ALogP 4.98, HBA 7, HBD 2, PSA 118.26, QED 0.31
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(c5ccccn5)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: FAQJIZKBJRQPIA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.64, ALogP 6.62, HBA 7, HBD 2, PSA 97.01, QED 0.25
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DHUPFOOXPODTRC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.56, ALogP 5.31, HBA 6, HBD 3, PSA 92.91, QED 0.33
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: CQGIRPBSYFNUPL-OQRYQMPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.66, ALogP 0.94, HBA 6, HBD 6, PSA 169.49, QED 0.29
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@]2(CCCN(CCc3ccccc3)C2)O1
InChIKey: MPYFPWRZHBPIGT-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 337.46, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIKey: HTRKTSJTSDWJCY-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 345.53, ALogP 4.88, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CCCCCCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12
InChIKey: HTRKTSJTSDWJCY-FCHUYYIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 345.53, ALogP 4.88, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cc[nH]n2)c1
InChIKey: UNGXCASRNIPWRK-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.76, ALogP 4.7, HBA 3, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=c1c2c(c(N3CCNCC3)nn1CCOc1ccccc1Cl)CCC2
InChIKey: DOLCZNGZVNSGRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 1.87, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): Cc1cc(=O)n(CCOc2ccccc2Cl)nc1N1CCNCC1
InChIKey: HDGBPMOSSRHVGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 348.83, ALogP 1.69, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1ccccc1OCCn1nc(N2CCNCC2)ccc1=O
InChIKey: XNGPDFMYCMLXRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 4550 nM (pChEMBL 5.3420000076293945)
Descriptors: MW 314.39, ALogP 1.04, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1cc(CC(C)C)c2c(N)c(C(N)=O)sc2n1
InChIKey: OKACLCKEXNYVOK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.37, ALogP 2.48, HBA 4, HBD 2, PSA 82, QED 0.89
Compound (SMILES): CCCc1cc(N2CCC(OC)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: NYDGINBVNMPTHZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.47, ALogP 2.55, HBA 6, HBD 2, PSA 94.47, QED 0.87
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ccn(C)n2)c1
InChIKey: YFTKIAJWHHRJHY-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.78, ALogP 4.72, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ccccn2)c1
InChIKey: NNSMJNOTFDPZJU-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 391.78, ALogP 5.38, HBA 3, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): COc1ccnc2sc(C(N)=O)c(N)c12
InChIKey: MBAHGHSNYQXCQX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 223.26, ALogP 0.99, HBA 5, HBD 2, PSA 91.23, QED 0.79
Compound (SMILES): CCOc1ccnc2sc(C(N)=O)c(N)c12
InChIKey: VNVATLHJMLMMAG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.28, ALogP 1.38, HBA 5, HBD 2, PSA 91.23, QED 0.84
Compound (SMILES): CCCOc1ccnc2sc(C(N)=O)c(N)c12
InChIKey: RNYNXHANHXEZSD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.31, ALogP 1.77, HBA 5, HBD 2, PSA 91.23, QED 0.87
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CC[N+](C)([O-])CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: KXRUTZLUYFIXDZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 492.58, ALogP 5.66, HBA 6, HBD 2, PSA 103.94, QED 0.24
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@]2(CCCN(Cc3ccccc3)C2)O1
InChIKey: FGGLRQCCNIMLPM-LEWJYISDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCCCCCCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIKey: RCGSRJRQRQQHKG-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.58, ALogP 5.66, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1
InChIKey: ZIJBOXGHIXDHNU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.46, ALogP 2.3, HBA 8, HBD 3, PSA 111.21, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccccn1
InChIKey: BGFXPVGQOOIBFD-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.76, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1cccnc1
InChIKey: YUXMLYLMHUZUIJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.76, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccncc1
InChIKey: UANTXAZNSJGAEB-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.76, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1
InChIKey: PVDXSFFUEIMKOU-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): C[C@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1
InChIKey: PVDXSFFUEIMKOU-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1C(F)(F)F
InChIKey: HKGGAOLOQBKMKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.36, ALogP 1.75, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): COc1ccccc1OCCn1nc(N2CCNCC2)ccc1=O
InChIKey: YCQYAXFFDBUONJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 0.74, HBA 7, HBD 1, PSA 68.62, QED 0.84
Compound (SMILES): CCCCCCCCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12
InChIKey: RCGSRJRQRQQHKG-BJKOFHAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.58, ALogP 5.66, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
InChIKey: NTNRTNFIIMITSQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.42, ALogP 1.68, HBA 8, HBD 3, PSA 114.87, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccccc1
InChIKey: KDCMHGOCDYEERH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.77, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1
InChIKey: YVRDWFLFNKQWHS-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.86, ALogP 2.16, HBA 6, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1Br
InChIKey: SVJQNKLYWBDGMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 379.26, ALogP 1.49, HBA 6, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): CCCc1cc(N2CCN(C(N)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: HPKPLYYIBHMYBD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.46, ALogP 1.13, HBA 6, HBD 3, PSA 131.57, QED 0.75
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by IMAP fluorescence polarization technology
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VSHFAZBXGXHGQO-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.69, ALogP 1.58, HBA 6, HBD 7, PSA 181.52, QED 0.13
Compound (SMILES): CCN(Cc1ccc(F)cc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: PEUJGVAASXDDNE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.45, ALogP 2.42, HBA 7, HBD 3, PSA 101.98, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccccc1Cl
InChIKey: PXXKWQWERILNNI-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.21, ALogP 5.31, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): COCCOc1ccnc2sc(C(N)=O)c(N)c12
InChIKey: XXAOTMJPHSPQJX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 267.31, ALogP 1, HBA 6, HBD 2, PSA 100.46, QED 0.79
Compound (SMILES): Cc1cc(-c2ccco2)c2c(N)c(C(N)=O)sc2n1
InChIKey: FPDRAPAICDDZAT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 273.32, ALogP 2.55, HBA 5, HBD 2, PSA 95.14, QED 0.75
Compound (SMILES): CCCc1cc(N2CCC(NC)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FFUVIZUVYRPFAF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.49, ALogP 2.12, HBA 6, HBD 3, PSA 97.27, QED 0.77
Compound (SMILES): CCCc1cc(N2CCC(C(=O)OC)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: JQCZXEBWLPHDIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 376.48, ALogP 2.32, HBA 7, HBD 2, PSA 111.54, QED 0.77
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: BLVLSEPOIOLKDB-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.68, ALogP 2.15, HBA 5, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: UQIBYWVWCZGXRK-FUTPGTCUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.7, ALogP 2.83, HBA 5, HBD 5, PSA 153.7, QED 0.28
Compound (SMILES): CC(=O)NCCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: DQIMPFMQPBIJFZ-MCEBTLFFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 679.86, ALogP 3.5, HBA 6, HBD 6, PSA 182.8, QED 0.15
Compound (SMILES): O=C(O)CCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: VGLDOTYMNLKSIR-AKQLPAHTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 715.85, ALogP 4.73, HBA 5, HBD 6, PSA 169.49, QED 0.1
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: WEUKJQCIVIFTNN-MCEBTLFFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 642.8, ALogP 4.05, HBA 5, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): CC1(C)NC(=O)C[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: XWFVREBOAYEGTM-JOYXZSCHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 653.78, ALogP 3.89, HBA 5, HBD 6, PSA 169.49, QED 0.14
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(OC)Cc1ccccc12
InChIKey: SWLQMXAZWZWLKT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 345.53, ALogP 4.88, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@]2(CCCN(Cc3ccccc3)C2)O1
InChIKey: FGGLRQCCNIMLPM-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: OMFJEUKRJLGMIL-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.82, ALogP 5.86, HBA 3, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cc3ccccc3[nH]2)c1
InChIKey: IGXQTOXJKIJNKG-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.83, ALogP 6.46, HBA 2, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): Cc1cc(-c2cc3ccccc3o2)c2c(N)c(C(N)=O)sc2n1
InChIKey: KFARXEUJQIEGIE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.38, ALogP 3.7, HBA 5, HBD 2, PSA 95.14, QED 0.59
Compound (SMILES): CCCc1cc(N2CCC(N(C)C)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: LEYKXJUYOZOHRU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.52, ALogP 2.46, HBA 6, HBD 2, PSA 88.48, QED 0.85
Compound (SMILES): CCCc1cc(N2CCC(NS(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: CREAHTMWKXOTPH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.55, ALogP 1.45, HBA 7, HBD 3, PSA 131.41, QED 0.66
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3s2)ccc2[nH]ccc12
InChIKey: MKCCHIFQLCHEBR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 492.65, ALogP 6.12, HBA 6, HBD 2, PSA 70.98, QED 0.31
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)Cc1ccccc12
InChIKey: GZLZCDCUAKDKPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 289.42, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(=O)c1ccc(F)cc1
InChIKey: OBZIWGKHLUPWCT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.43, ALogP 2.06, HBA 7, HBD 3, PSA 119.05, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N(CC(F)(F)F)C3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: JTHRYJJUORFXHX-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 767.61, ALogP 4.87, HBA 8, HBD 3, PSA 172.8, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ZVYKWIXTSCOLQS-NYMACZPPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 671.56, ALogP 3.16, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ROXYEKDRUFPSTJ-NYMACZPPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 689.55, ALogP 3.11, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: WPFUDMYSAIKMKF-YNJKOYDBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 707.54, ALogP 3.41, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: MZPKCSOECXTYLC-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 685.59, ALogP 3.55, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC[C@@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: CPBOFXSFJQORHL-IOHLROGTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 703.58, ALogP 3.5, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC[C@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: CPBOFXSFJQORHL-DRTLDKAOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 703.58, ALogP 3.5, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: KHZVLOYNGSJKBU-NYMACZPPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 721.57, ALogP 3.8, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: AEAYDNFPSLYSOA-UIUQJESISA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 699.62, ALogP 3.94, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: BRPCXPCQFDLQMG-UNSGDTRISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 717.61, ALogP 3.89, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)CC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: TXGCBKLXHVSCNM-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 717.61, ALogP 3.89, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QPHITNQZXAUFEI-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)(F)CC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: FZMHKLISSNPJKF-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive binding assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E using MCA-KPILFFRLK(Dnp)-D-R-NH2 as substrate incubated for 10 to 15 mins prior to substrate addition measured every 5 min for 2 hrs by fluorometry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1174.44
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: ICOVQVRWYNMTQP-UXVOKYIZSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: IC50 = 0.354 nM (pChEMBL 9.449999809265137)
Descriptors: MW 1188.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: CRTPOZWNLFMWPB-YQGVOMCUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 987.25, ALogP 1.18, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2C)c1
InChIKey: BXBCTGXZEZPKJI-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.84, ALogP 5.87, HBA 4, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3c(n2C)CCCC3)c1
InChIKey: ACVBCHUVZIWAEH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.88, ALogP 5.59, HBA 4, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cccnc2)c1
InChIKey: HPROOKGHPPHWTF-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.78, ALogP 5.38, HBA 3, HBD 1, PSA 54.88, QED 0.65