lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: ZLMDMGVNLQHTAU-QMTYFTJSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 619.52, ALogP 9.62, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)CC(C)(C)O)ccc21
InChIKey: NDEMQGYBACSASX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at human CB1 receptor
Measurement: Ki > 19400 nM (pChEMBL 4.711999893188477)
Descriptors: MW 395.57, ALogP 2.73, HBA 6, HBD 1, PSA 75.43, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIKey: QOIHZTWJPUIHKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.51, ALogP 4.22, HBA 4, HBD 0, PSA 51.96, QED 0.81
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WOBBSLQAZDOKIQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 668.73, ALogP 5.92, HBA 9, HBD 2, PSA 110.49, QED 0.18
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCc2ccccn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AAAOTGDHZDZLFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 682.75, ALogP 5.96, HBA 9, HBD 2, PSA 110.49, QED 0.16
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2cccc(CO)n2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: ZACNLCHZFCZBLK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 698.75, ALogP 5.41, HBA 10, HBD 3, PSA 130.72, QED 0.15
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN2CCCC2=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: ZBZJWZAAYHXCAJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 688.76, ALogP 4.94, HBA 9, HBD 2, PSA 117.91, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AUWKQEMLKLOMEF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 712.8, ALogP 4.21, HBA 10, HBD 2, PSA 134.98, QED 0.19
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: KQQDOLKHWXDVHM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter in presence of 40% fetal bovine serum
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 635.69, ALogP 4.97, HBA 9, HBD 2, PSA 106.83, QED 0.2
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CCOC)c(=O)n2Cc1c(F)cccc1F
InChIKey: QRTSHMJMRAGQCG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 617.68, ALogP 3.63, HBA 10, HBD 2, PSA 116.06, QED 0.22
Compound (SMILES): CCOCCn1c(=O)c2c(CN(C)CCOC)c(-c3ccc(NC(=O)NOC)cc3)sc2n(Cc2c(F)cccc2F)c1=O
InChIKey: GRKANJRMMDQVRY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 631.7, ALogP 4.02, HBA 10, HBD 2, PSA 116.06, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity human P2Y14R expressed in African green monkey COS7 cells assessed as inhibition of UDPG-induced [3H]inositol phosphate accumulation after 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: ZXIYCLHOVYOSDQ-FKBDDQMTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 701.03, ALogP 7.58, HBA 6, HBD 4, PSA 125.63, QED 0.03
Compound (SMILES): C#CCCCC(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: CMNGMIJTLSOYJY-YNBBOVHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.68, ALogP 6.98, HBA 3, HBD 1, PSA 55.4, QED 0.09
Compound (SMILES): C#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: UXURBARGIFREAQ-XHSRFYJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 706.97, ALogP 8.94, HBA 5, HBD 2, PSA 101.57, QED 0.03
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: IJVYLKLATYSWHG-CHDWYJDFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 718.01, ALogP 6.98, HBA 8, HBD 4, PSA 143.06, QED 0.03
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: WECZZLGHVJQSIA-DOYPJHNISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 704.03, ALogP 7.46, HBA 7, HBD 4, PSA 125.99, QED 0.03
Compound (SMILES): C#CCCCC(=O)OCC(CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: BMSAEUSKGLUXTC-SNPVRQPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 458.68, ALogP 6.86, HBA 4, HBD 1, PSA 55.76, QED 0.08
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-SNVBAGLBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-JTQLQIEISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: IDCILQLKRDAWDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: ASPRGIZZIKFUIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.44, ALogP 2.71, HBA 5, HBD 1, PSA 82.41, QED 0.76
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIKey: WGKXETUOZHHSRI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP 2D6
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 429.45, ALogP 3.79, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: WPTSXIFWKZTXKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.38, ALogP 1.4, HBA 6, HBD 1, PSA 91.64, QED 0.85
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-SNVBAGLBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-JTQLQIEISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)nn4C)[nH]c3C2=N1
InChIKey: NREAVSHWXOMIDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.46, ALogP 2.8, HBA 6, HBD 1, PSA 91.64, QED 0.71
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: TULQMGBITLITRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.47, ALogP 2.97, HBA 6, HBD 1, PSA 91.64, QED 0.62
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: ULXDNGNUXJFVHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.5, ALogP 3.36, HBA 6, HBD 1, PSA 91.64, QED 0.58
Compound (SMILES): CC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: AVCVCCQJIMUKOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.53, ALogP 3.98, HBA 6, HBD 1, PSA 91.64, QED 0.46
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: QIQMUHOXVRMANV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 481.56, ALogP 4.37, HBA 6, HBD 1, PSA 91.64, QED 0.42
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: JTGQLHAOPMIUBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-SECBINFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-VIFPVBQESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)nn1C
InChIKey: VBUCJPOBSNVRTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.44, ALogP 2.71, HBA 5, HBD 1, PSA 82.41, QED 0.76
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)n(C)n4)[nH]c3C2=N1
InChIKey: FVGHHSAQBICAFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: UTHNXMSRQGNVMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.33, ALogP 1.65, HBA 6, HBD 1, PSA 99.85, QED 0.86
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: ODQVSYSJORWZAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.36, ALogP 2.04, HBA 6, HBD 1, PSA 99.85, QED 0.84
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)on1
InChIKey: TZUCWLTXMJAOCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.66, HBA 6, HBD 1, PSA 99.85, QED 0.75
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)no4)[nH]c3C2=N1
InChIKey: BQKYZCOYBSFRCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.42, ALogP 3.05, HBA 6, HBD 1, PSA 99.85, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.46, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: DOYRXRPIGYVHOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter plates (Corning, catalog number #3686) using a total volume of 50 ul of an assay buffer composed of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1.75 mM Na3VO4. Various concentrations of the test compound or vehicle controls were pre-incubated for one hour with 0.055 ug/ml of the human p38alfa (SAPKa) enzyme (obtained from University of Dundee). The reaction was started by addition of biotinylated ATF2 substrate and ATP in concentrations around their Km values (final concentration 0.62 uM and 60 uM respectively) and took place for one hour at 25 C. Addition of the detection reagents, streptavidin XL665 and anti-phosphoresidue antibody coupled to Europium cryptate, caused the juxtaposition of the cryptate and the XL665 fluorophore, resulting in fluorescence energy transfer (FRET). The FRET intensity depends on the amount of bounded cryptate antibody, which is proportional to the extent of substrate phosphorylation.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 320.39, ALogP 3.52, HBA 2, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-QKKBWIMNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta1-adrenergic receptor in Sprague-Dawley rat cortical membrane after 2 hrs
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): OCc1cc(C(O)CNCCCCCCCCCCCc2ccccc2)ccc1O
InChIKey: BTXKYSQDHVLOQY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-CYP from human beta1-adrenergic receptor expressed in COS-7 cells by gamma counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.6, ALogP 5.26, HBA 4, HBD 4, PSA 72.72, QED 0.28
Compound (SMILES): CC[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KDOFPFPSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCOc2ccccc2)C(N)=N1
InChIKey: GWPPHBFNUYPRCG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.39, ALogP 1.6, HBA 7, HBD 2, PSA 98.46, QED 0.78
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1
InChIKey: CLHLQJWSSFUPHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric method relative to control
Measurement: IC50 = 49.04 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.87, ALogP 2.65, HBA 7, HBD 2, PSA 98.46, QED 0.75
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KSSFIOAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): C[C@H](Cc1ccc2ccccc2c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LGUXLVJQUKRZBO-SZNDQCEHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta1-adrenergic receptor in Sprague-Dawley rat cortical membrane after 2 hrs
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc2ccccc2c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LGUXLVJQUKRZBO-QKKBWIMNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta1-adrenergic receptor in Sprague-Dawley rat cortical membrane after 2 hrs
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
InChIKey: QJBVDFJPKVWCPF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccc(C(c2ccccc2)C(C)(C)C(=O)Nc2nccs2)cc1
InChIKey: PNQYBFZDYCCUAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.95, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: QQKBWCGBYVCTHF-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 432.34, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1O
InChIKey: CUNSDNZRZMUTPA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.11, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-MRXNPFEDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2ccccc21
InChIKey: UKGFTAPPAPBJRG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.43, ALogP 4.44, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CC(=O)c1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nccs2)ccc1O
InChIKey: SLUCUUURIXFPNS-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 4.85, HBA 5, HBD 2, PSA 79.29, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BETRLAMNDBJTLO-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 353.45, ALogP 4.04, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1
InChIKey: FDXWONUERKJVPB-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.47, ALogP 4.52, HBA 5, HBD 2, PSA 86.01, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1F
InChIKey: LINXPBWLXPKDPX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1ccccc12
InChIKey: APKLAFRPXRPNNM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccccc1-c1cc2ccc(O)cc2oc1=O
InChIKey: YOZYYWMSBIRAEG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: XQXSQQVRMVVPJW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.42, ALogP 2.31, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: KOPIIXVBCHXDHO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CCOCC1
InChIKey: RDFQXFRQTOWZEQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.31, ALogP 3.61, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(O)cc3)cc2)CCOCC1
InChIKey: PKAAOTCIUWGSDS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 393.42, ALogP 2.01, HBA 7, HBD 3, PSA 122.16, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: NUTUARVYQWFZAA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 435.5, ALogP 3.09, HBA 7, HBD 2, PSA 111.16, QED 0.51
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)CCOCC1
InChIKey: SPEYRVQKGFNUCY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 453.52, ALogP 3.97, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)CCOCC1
InChIKey: VFDSDRZNXLFCFF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: QLTNWLFWQKKDEO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 461.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.16, QED 0.5
Compound (SMILES): CSc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: UZMULMICABXSNQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 423.51, ALogP 3.03, HBA 7, HBD 2, PSA 101.93, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: PGEMRSCSFPLCBF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 477.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.93, QED 0.37
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1
InChIKey: BIHFHTLMZBLJAX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.41, ALogP 1.7, HBA 7, HBD 2, PSA 114.82, QED 0.6
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1
InChIKey: GXZSIAVJNPWNMR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.51, ALogP 2.23, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccccn4)CC3)cc2)cc1
InChIKey: QJNGNVJSSUXWBO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 2, PSA 118.06, QED 0.36
Compound (SMILES): CC(C)c1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: PEWDIBHBYMLYOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.35, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ACDZDYRBTXIKDM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.34, ALogP 3.51, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)cccc12
InChIKey: MSWPEYZUFYWBQH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.39, ALogP 3.05, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3cccc(C4CC4C(=O)O)c3)c2)c2ncccc2c1=O
InChIKey: MESVEPTYRCXMJY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45