lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(Cl)c1
InChIKey: CBJSXICHQNIXDE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 456.9, ALogP 5.94, HBA 4, HBD 1, PSA 63.08, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc(F)nc(F)c1
InChIKey: KZXJZDPMJGQOPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 458.44, ALogP 5.57, HBA 4, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: NTDPZJOYVSBVPB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 436.48, ALogP 5.6, HBA 4, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ccccc2F)CC1
InChIKey: VNSWIQZZOHDMAU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.36, ALogP 4.77, HBA 4, HBD 1, PSA 60.82, QED 0.42
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ccccn2)CC1
InChIKey: HFJVTAHWORYIOK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.36, ALogP 4.02, HBA 5, HBD 1, PSA 73.71, QED 0.46
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: CFGURPLVDZLPKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 501.35, ALogP 3.42, HBA 6, HBD 1, PSA 86.6, QED 0.46
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: XTUYRPPWPRCLEA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 525.37, ALogP 3.89, HBA 6, HBD 1, PSA 97.5, QED 0.44
Compound (SMILES): COc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1
InChIKey: VPDVRTVLTIGUTA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.5, ALogP 5.84, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccccc1Cc1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIKey: WVRKJDUKGPVBQD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.5, ALogP 5.84, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2cccc(OC(F)(F)F)c2)nc1-c1ccc(F)cc1
InChIKey: GLTDPYBJGLZZJF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.47, ALogP 6.73, HBA 4, HBD 1, PSA 59.42, QED 0.29
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2-c2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1
InChIKey: ZKCOZROXSAQFQY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.49, ALogP 5.56, HBA 5, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3Nc4ccccc4C(=O)N3C3CC3)cc2OC)cc1
InChIKey: VGZFCNIECRNQBH-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 458.51, ALogP 4.79, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)OC(C(=O)N2CCCCC2)c2ccccc2)ccc1O
InChIKey: MWBFHIGEJITWJK-ACCUITESSA-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 = 79430 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.46, ALogP 3.71, HBA 5, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): Cc1cc(C)nc(N/C=C(\C#N)C(=O)c2cccc(CSc3ccccc3)c2)n1
InChIKey: FTWQHCULAXXMTB-XSFVSMFZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.51, ALogP 5.09, HBA 6, HBD 1, PSA 78.67, QED 0.26
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 570.66, ALogP 2.78, HBA 10, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: VPLAAHHOBJVHMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.49, ALogP 2.78, HBA 9, HBD 2, PSA 122.98, QED 0.48
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: ZVNFFJMAVRCTRS-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 1, PSA 81.39, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C(F)(F)F
InChIKey: JHAMKJGGGMLIGX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.51, ALogP 4.96, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(OC(F)(F)F)c(Cl)c3)c2)cc1
InChIKey: IBYCIYXZTCCNFB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 505.92, ALogP 5.48, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(C#N)cc3)c2)cc1
InChIKey: RXEBZMMATZDNTI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 412.49, ALogP 3.8, HBA 4, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)c1
InChIKey: CIUYISXIYCGRIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: QFWVLMXFGQNABU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 29830 nM (pChEMBL 4.53000020980835)
Descriptors: MW 345.31, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: HJTDMSVRZXFXDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 31180 nM (pChEMBL 4.510000228881836)
Descriptors: MW 373.37, ALogP 5.01, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CN(C(=O)c1ccc(N(CCCl)CCCl)cc1)c1ccccc1
InChIKey: DYNSRIYCGYNKBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 14720 nM (pChEMBL 4.829999923706055)
Descriptors: MW 351.28, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCCNC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: XUVJSTLMTULKRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 22810 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.26, ALogP 3.5, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: ILJUMURTXHBGOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 31430 nM (pChEMBL 4.5)
Descriptors: MW 317.26, ALogP 3.5, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIKey: NVXIKQZUYLCXPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 6.62, HBA 2, HBD 1, PSA 32.34, QED 0.22
Compound (SMILES): CCCCCCCCS(=O)(=O)OC[C@H]1OC(O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: PHISKBROFWTRBO-DYPLGBCKSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 516.4, ALogP -0.27, HBA 10, HBD 6, PSA 226.58, QED 0.1
Compound (SMILES): CCCCCC/C=C\C=C/C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: LNUAYACWRWQKIB-YVDRAHNISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of nSMase in rat brain microsomal homogenate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1047.1
Compound (SMILES): CCS(=O)(=O)OC[C@H]1OC(O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: ARMSUAFWAWTENG-ZTVVOAFPSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of nSMase in rat brain microsomal homogenate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.23, ALogP -2.61, HBA 10, HBD 6, PSA 226.58, QED 0.17
Compound (SMILES): CCCCCCS(=O)(=O)OC[C@H]1OC(O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: DEJWKFSFAMEEIQ-JWISSMICSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of nSMase in rat brain microsomal homogenate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.34, ALogP -1.05, HBA 10, HBD 6, PSA 226.58, QED 0.11
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)OC[C@H]1OC(O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: PYUXFPFYORCPAK-NLFSOYADSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of nSMase in rat brain microsomal homogenate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.5, ALogP 1.29, HBA 10, HBD 6, PSA 226.58, QED 0.08
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1
InChIKey: CKDWQTGNXHIMNQ-HJPURHCSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1847 nM (pChEMBL 5.734000205993652)
Descriptors: MW 510.87, ALogP 5.98, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccc2ccccc12
InChIKey: WTNGNGPNUACNSV-PPHZAIPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 559.95, ALogP 7.74, HBA 3, HBD 1, PSA 49.41, QED 0.26
Compound (SMILES): O=C(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: KVQFDDPVQAENDN-QKKBWIMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 437.8, ALogP 6.13, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): N#Cc1ccc(C(=O)NC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIKey: LXFIHJWTYGZELH-BVZFJXPGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.84, ALogP 6.91, HBA 3, HBD 1, PSA 56.13, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIKey: FLBXIJDIUDDQJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.66, ALogP 5.43, HBA 7, HBD 2, PSA 73.75, QED 0.48
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2c(c1)CCCC2
InChIKey: MTOASPZWVHPDGB-FZEFFVDLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.55, ALogP 5.37, HBA 5, HBD 1, PSA 80.48, QED 0.28
Compound (SMILES): COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC
InChIKey: NRVBZUVHXBZFDN-BWDNKYJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.51, ALogP 4.51, HBA 7, HBD 1, PSA 98.94, QED 0.26
Compound (SMILES): C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1
InChIKey: AHSPCWCKKHRZAG-WHVOXNPRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.51, ALogP 5.11, HBA 5, HBD 1, PSA 80.48, QED 0.3
Compound (SMILES): COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C
InChIKey: FZVUSQZMCWMVEM-LRHXISMSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.51, ALogP 4.81, HBA 6, HBD 1, PSA 89.71, QED 0.28
Compound (SMILES): O=C(NCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: IAGWKUXWVBSITQ-JHRSTNGLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.58, ALogP 2.44, HBA 6, HBD 3, PSA 102.76, QED 0.47
Compound (SMILES): O=C(NCCc1nc(Cc2ccccc2)co1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YASVERJBAKMIAZ-MXNGKVSJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.53, ALogP 2.01, HBA 6, HBD 3, PSA 115.9, QED 0.45
Compound (SMILES): O=C(NCc1nc(Cc2ccccc2)co1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: QKTRJHWCZYNJRL-JHRSTNGLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.51, ALogP 1.97, HBA 6, HBD 3, PSA 115.9, QED 0.48
Compound (SMILES): COc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1O
InChIKey: GUBPYJJIGUBALI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.42, ALogP 3.74, HBA 7, HBD 2, PSA 96.06, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3cc(OC)c(C)c(OC)c3)cnc2N)ccc1O
InChIKey: HCSPXZDQSICPRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.42, ALogP 4.04, HBA 6, HBD 2, PSA 86.83, QED 0.71
Compound (SMILES): NC(=O)c1cccc(-c2cc(-c3ccsc3)cnc2N)c1
InChIKey: VXEAYPCJHDRZMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.37, ALogP 3.16, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1ccc(C(=O)NCCO)cc1
InChIKey: ZHEMHCAPUQECIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.72, HBA 4, HBD 3, PSA 88.24, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1ccc(CO)cc1
InChIKey: DUOZANGWPCZPAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 3.49, HBA 3, HBD 2, PSA 59.14, QED 0.77
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: XCDLQBPCFGMSKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.73, ALogP 2.67, HBA 4, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: GIVUYMFJTCCLPN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 267.74, ALogP 3.4, HBA 3, HBD 1, PSA 50.19, QED 0.93
Compound (SMILES): O=C(O)Cc1sc(-c2ccco2)nc1-c1ccc(Cl)cc1
InChIKey: PCYMUBITLAWHMG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.77, ALogP 4.35, HBA 4, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): COc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: CHWIEHIITYRMBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.48, ALogP 5.3, HBA 5, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(O)c1
InChIKey: FLTNNZOHEGRXEZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.46, ALogP 5, HBA 5, HBD 2, PSA 83.31, QED 0.44
Compound (SMILES): Nc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1
InChIKey: MTSATGKMSJVWEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.47, ALogP 4.87, HBA 5, HBD 2, PSA 89.1, QED 0.45
Compound (SMILES): Nc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc(F)n1
InChIKey: HINLKZQFOOWQSN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.46, ALogP 5.01, HBA 5, HBD 2, PSA 89.1, QED 0.4
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)nc1
InChIKey: NIGYPPWMILKYQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.37, ALogP 3.89, HBA 6, HBD 1, PSA 97.5, QED 0.44
Compound (SMILES): COc1cccnc1N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: CRIKPZLHYXGADY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.39, ALogP 4.03, HBA 6, HBD 1, PSA 82.94, QED 0.42
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1
InChIKey: JKEBRBIRLXIQRZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 550.42, ALogP 5.17, HBA 5, HBD 1, PSA 73.71, QED 0.34
Compound (SMILES): O=C(O)Cc1sc(Cc2ccccc2Oc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XABTYDRBGWHHBM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.93, ALogP 6.47, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: FOBMKWHQGXMCSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 435.93, ALogP 6.47, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc3ccccc3c2)nc1-c1ccc(Cl)cc1
InChIKey: AOTUDKKSXQEOBL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.9, ALogP 5.83, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCCC3=O)CN1CC2
InChIKey: INWWWTILZXHHJN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 345.44, ALogP 1.32, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](N)[C@H](N3CCCCC3=O)CN1CC2
InChIKey: QSVZHKOHWFGXHF-BRWVUGGUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.47, ALogP 1.72, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: LXKCPGRADZOFQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.51, ALogP 3.34, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1
InChIKey: YZAXUUNTFHQIHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.5, ALogP 3.1, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: UOXOWFBZFQTLKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 445.49, ALogP 2.78, HBA 9, HBD 2, PSA 122.98, QED 0.48
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: KCNCCZCAVYLQAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 459.51, ALogP 3.34, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: SNNNNMXCZKIJFT-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.47, ALogP 3.34, HBA 7, HBD 1, PSA 81.39, QED 0.37
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: FAFMGCUBSVOGPE-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.53, ALogP 4.21, HBA 7, HBD 1, PSA 81.39, QED 0.32
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: UHNNSDOOBQAYDW-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.57, ALogP 4.85, HBA 7, HBD 1, PSA 81.39, QED 0.27
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: ALIWTWNHIMOXAD-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose 3,5-epimerase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WH10
Assay: Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.45, ALogP 3.33, HBA 6, HBD 2, PSA 92.25, QED 0.36
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1
InChIKey: DDXSWRNQMBOYNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1
InChIKey: HZOWMRNBTWFJID-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: YNGWGAYBPCOHHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 35290 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.27, ALogP 3.64, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: ZINSNBBECNZPOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.34, ALogP 2.42, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N(CCCl)CCCl)cc1
InChIKey: SMUJOARBULKATQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 351.28, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(N(CCCl)CCCl)cc1
InChIKey: PKAIPZNLOTUQKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in Sf9-baculovirus system by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.31, ALogP 5.38, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: SEONXEBTLQPLJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NCc1ccccn1.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: JZZDMENWZGTRIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of hydratase-activity of CA1 from human erythrocytes by CO2-hydration method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.24
Compound (SMILES): CCNC(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIKey: AIKMOFNDAYQBRB-CYBMUJFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.37, HBA 5, HBD 3, PSA 113.08, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIKey: UVSASTMBIWJYAJ-OAHLLOKOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.49, ALogP 2.1, HBA 5, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): CC(C)N(C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1)C(C)C
InChIKey: WTDBEUJPIJVINL-QGZVFWFLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.54, ALogP 2.88, HBA 5, HBD 2, PSA 104.29, QED 0.66
Compound (SMILES): NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: CAJNWUOKIPMYSB-DJJJIMSYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2220 nM (pChEMBL 5.6539998054504395)
Descriptors: MW 383.75, ALogP 5.95, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: HFBYNEWDVVKUEL-NYHFZMIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2220 nM (pChEMBL 5.6539998054504395)
Descriptors: MW 487.88, ALogP 6.08, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIKey: WFWBXXSAZDINNP-SIBVEZHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2220 nM (pChEMBL 5.6539998054504395)
Descriptors: MW 548.92, ALogP 6.84, HBA 4, HBD 1, PSA 73.2, QED 0.35
Compound (SMILES): O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1
InChIKey: IUAHPWBBEWAHNB-XDHUDOTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2220 nM (pChEMBL 5.6539998054504395)
Descriptors: MW 524.9, ALogP 6.37, HBA 4, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIKey: HAWNIXNRIWUSFJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.78, ALogP 5.85, HBA 8, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIKey: YRDXHFNSUHXCNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.66, ALogP 5.95, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCN(C)C)n3)CC2(C)C)cc1
InChIKey: SUBMYZNMHKQQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated NotchdeltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.76, ALogP 5.88, HBA 8, HBD 1, PSA 65.99, QED 0.36
Compound (SMILES): COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1F
InChIKey: AKHWDHRUVKJZKN-TUQRYJEVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human full length PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.48, ALogP 4.64, HBA 6, HBD 1, PSA 89.71, QED 0.28
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1
InChIKey: ULVDFHLHKNJICZ-QCWLDUFUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.53, ALogP 6.01, HBA 6, HBD 1, PSA 94.15, QED 0.21
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cccn3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: TZFKCNHTXQSQLT-NYMACZPPSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 682.55, ALogP 3.53, HBA 9, HBD 3, PSA 187.38, QED 0.22
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ccnc3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QVHYHKMNKKORNL-NYMACZPPSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 682.55, ALogP 3.53, HBA 9, HBD 3, PSA 187.38, QED 0.22
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cncn3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: SRARTUKACIVLMP-YNJKOYDBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 683.53, ALogP 2.92, HBA 10, HBD 3, PSA 200.27, QED 0.22
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ncnn3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QMJSEFHKEFJHPI-YGOYIFOWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 684.52, ALogP 2.32, HBA 11, HBD 3, PSA 213.16, QED 0.22
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ncc4ccccc43)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: HJAWHIKGQTVOTF-HZXVKSMZSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 732.61, ALogP 4.68, HBA 9, HBD 3, PSA 187.38, QED 0.18
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ncc4c3CCCC4)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: UHUMNACSISLLBS-HZXVKSMZSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 736.64, ALogP 4.4, HBA 9, HBD 3, PSA 187.38, QED 0.21
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cnc4ccccc43)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: IDUJCWSNHNVWRK-SLTKKEMYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 732.61, ALogP 4.68, HBA 9, HBD 3, PSA 187.38, QED 0.18
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ZIZMAANWJMCCKV-MHZHKKNFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 713.64, ALogP 4.33, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: BXUFJUMJIGONEH-CPESWEKQSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 727.67, ALogP 4.72, HBA 8, HBD 3, PSA 172.8, QED 0.27
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCOCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: VLSKTGIWTDJHAN-ICTDUYRTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 701.59, ALogP 2.79, HBA 9, HBD 3, PSA 182.03, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCSCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: MUAVLVQNZMLEAP-ICTDUYRTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 717.66, ALogP 3.5, HBA 9, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CCCCN1C1CC(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)N(S(=O)(=O)c2cccc(C#N)c2)C1
InChIKey: RIGBAGKCAINEEX-UHFFFAOYSA-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 713.64, ALogP 4.33, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CCCN(C2CC(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)C1
InChIKey: BPJJOQAMMGQDDF-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 713.64, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CCN([C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)CC1
InChIKey: BOLRFCDFAQTBDV-MHZHKKNFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 713.64, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): CC1CC(C)CN(C2CC(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)C1
InChIKey: KSXOGEYJDPMNEE-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 727.67, ALogP 4.43, HBA 8, HBD 3, PSA 172.8, QED 0.27
Compound (SMILES): CC1(C)CCCN([C@@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)N(S(=O)(=O)c3cccc(C#N)c3)C2)C1
InChIKey: MOLSBIJQBRSJQZ-MHZHKKNFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 727.67, ALogP 4.58, HBA 8, HBD 3, PSA 172.8, QED 0.27
Compound (SMILES): Nc1ncc(-c2ccncc2)nc1N1CCN(CCO)CC1
InChIKey: GPVRPYPRKCPLRG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.37, ALogP 0.24, HBA 7, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N)CC1
InChIKey: PIMQFHNTBSHECK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 284.37, ALogP 1.26, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): Cc1cc(-c2cnc(N)c(N3CCCN(C)CC3)n2)ccn1
InChIKey: PJADDOGCISMPEU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 1.57, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): O=C(NCc1cc(CC2C=CC=CC2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: VTFFMDWYMKICTL-KIFKWCHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.49, ALogP 4, HBA 5, HBD 3, PSA 89.87, QED 0.45
Compound (SMILES): O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=S)N1CCCC1c1cccc(Cl)c1
InChIKey: BWBDNOPTZINBCC-HEYJASKDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 549.55, ALogP 5.15, HBA 5, HBD 3, PSA 72.8, QED 0.34
Compound (SMILES): O=C([C@H](O)[C@@H](O)C(=S)NCc1cc(Cc2ccccc2Cl)cs1)N1CCCC1c1cccc(Cl)c1
InChIKey: JSIYSTAUNNEYIT-HEYJASKDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.55, ALogP 5.15, HBA 5, HBD 3, PSA 72.8, QED 0.34
Compound (SMILES): Nc1ncc(-c2ccsc2)cc1-c1ccc(C(=O)O)cc1
InChIKey: ULJUPWQUZMBPOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 296.35, ALogP 3.76, HBA 4, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3ccsc3)c2)cc1
InChIKey: BXWXBEOOXFMDPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 280.35, ALogP 3.58, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(-c2cc(-c3ccsc3)cnc2N)cc1
InChIKey: GSNICBLUFFZOJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.39, ALogP 3.42, HBA 4, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3ccsc3)cnc2N)cc1
InChIKey: RODBHZMFOOEMOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.42, ALogP 3.76, HBA 4, HBD 1, PSA 59.22, QED 0.8