lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2cn[nH]c2n1)c1ncc(F)cn1
InChIKey: MLPFLKLPZSACMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.35, ALogP 1.93, HBA 9, HBD 3, PSA 122.12, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1
InChIKey: LGZHHNWKOWOUKT-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.38, ALogP 1.94, HBA 10, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2cccnc2n1)c1ncc(F)cn1
InChIKey: DFOVHOILEQUUQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 365.38, ALogP 2.6, HBA 9, HBD 2, PSA 106.33, QED 0.56
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2nccnc2n1)c1ncc(F)cn1
InChIKey: RLQNKAIBGWNMOO-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.36, ALogP 2, HBA 10, HBD 2, PSA 119.22, QED 0.55
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccncc2n1)c1ncc(F)cn1
InChIKey: CDGIMSOONKIVTM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.38, ALogP 2.6, HBA 9, HBD 2, PSA 106.33, QED 0.56
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccccc1Br)OCCO2
InChIKey: KYUGNTXCPHZVNJ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.21, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: KLRKJVZGVZOVTI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.43, ALogP 3.76, HBA 6, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)cc(F)c3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: GQXQRBDIIIITDT-HHHXNRCGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 594.92, ALogP 7.86, HBA 4, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)ccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: CLGKMSSPTGEPGJ-HHHXNRCGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 576.93, ALogP 7.72, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VOCAUMUELJMEHG-HHHXNRCGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 558.94, ALogP 7.59, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1sc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)nc1C(F)(F)F
InChIKey: VXVXUOCSXHINSV-XMMPIXPASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 607.95, ALogP 8.49, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
InChIKey: CEQKVTUACFLLOZ-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.93, ALogP 8.18, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1
InChIKey: PIRBVHZKYOUJCV-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 672.82, ALogP 8.95, HBA 5, HBD 1, PSA 47.04, QED 0.18
Compound (SMILES): c1ccc2c(c1)c(OCC1CCCCC1)nn2CC1CCCCC1
InChIKey: AVHMZIMFLFDTIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.48, ALogP 5.58, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2nn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: LSHSFAITCUQCLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.39, ALogP 4.66, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccccc23)cc1
InChIKey: CTXLHWVBEFYFSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.52, ALogP 4.74, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): COc1ccc(COc2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: GSTMDKTUYLEMNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.68, HBA 5, HBD 0, PSA 45.51, QED 0.47
Compound (SMILES): CC(C)N(CCn1nc(OCc2cccc3ccccc23)c2ccccc21)C(C)C
InChIKey: VPCGQGULMIQIPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 5.89, HBA 4, HBD 0, PSA 30.29, QED 0.37
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCC4)c4ccccc34)cccc2c1
InChIKey: CPGYXRHSZAOFEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.48, ALogP 4.86, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCCC4)c4ccccc34)cccc2c1
InChIKey: JUBZXUXHZDJSBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): c1ccc2c(COc3nn(Cc4cccc5ccccc45)c4ccccc34)cccc2c1
InChIKey: OFOSJBGHHQNQQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 6.97, HBA 3, HBD 0, PSA 27.05, QED 0.3
Compound (SMILES): c1ccc2cc(COc3nn(CCN4CCCCC4)c4ccccc34)ccc2c1
InChIKey: XGSMKAMHMWHCFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12
InChIKey: BYEHLGQTZYKVFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.41, ALogP 4.7, HBA 5, HBD 0, PSA 70.19, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCC1CCCCC1)nn2Cc1ccccc1
InChIKey: VLMJWSVJQMZYSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.95, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): CCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: FZCLGOSOJHUUST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 369.42, ALogP 4.72, HBA 6, HBD 0, PSA 79.42, QED 0.31
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: CGOZSABHBLOFQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.52, ALogP 4.65, HBA 7, HBD 0, PSA 82.66, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: WIAPWRWFWPMXNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 416.48, ALogP 4.77, HBA 6, HBD 0, PSA 73.43, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2Cc1cccc2ccccc12
InChIKey: XXEKUHPLQBJSJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.51, ALogP 6.88, HBA 5, HBD 0, PSA 70.19, QED 0.2
Compound (SMILES): CCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIKey: NVAPCERQXKPLTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.46, ALogP 5.87, HBA 5, HBD 0, PSA 70.19, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: MSONOJVDYMPNLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.51, ALogP 5.16, HBA 6, HBD 0, PSA 73.43, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCOCC1
InChIKey: UPOOBDMZXYSRQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.01, HBA 7, HBD 0, PSA 82.66, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1
InChIKey: QTJUKEFFXJKADG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.45, ALogP 5.73, HBA 5, HBD 0, PSA 70.19, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccc2ccccc2c1
InChIKey: JBWCNAHZWJPFEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 6.88, HBA 5, HBD 0, PSA 70.19, QED 0.2
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1
InChIKey: XBGJISBWJWTPLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.4, ALogP 4.25, HBA 4, HBD 1, PSA 53.07, QED 0.56
Compound (SMILES): Nc1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: INOMZYFNGDZFSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.5, ALogP 4.45, HBA 5, HBD 1, PSA 56.31, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: BOMFDVKNDSZEQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.53, ALogP 4.84, HBA 5, HBD 1, PSA 56.31, QED 0.47
Compound (SMILES): Brc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: DCVSYKUPUXBFAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.41, ALogP 6.02, HBA 4, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: MLRLLSRGLQXHLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 316.57, ALogP 0.88, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
InChIKey: RMSYQFMJHXZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase E138K mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.03, ALogP 1.5, HBA 3, HBD 5, PSA 141.08, QED 0.52
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: CBDIRNGRAGDRQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.02, ALogP 2.22, HBA 2, HBD 4, PSA 115.06, QED 0.63
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: HHRAQYLQCIWYSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.03, ALogP 5.14, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)O
InChIKey: MUXBNOKWIARUJW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCO
InChIKey: STKCEXWJBRFRKU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.4, ALogP 2.29, HBA 7, HBD 2, PSA 103.26, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: VESIZEHRTSYJCR-MOGJOVFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.97, ALogP 0.45, HBA 6, HBD 3, PSA 129.8, QED 0.6
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: QXKRAIWKLDYDPG-MOGJOVFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.97, ALogP 1.77, HBA 5, HBD 3, PSA 95.66, QED 0.68
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: ORGCLDPWGSBROP-MOGJOVFKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.9, ALogP 1.05, HBA 5, HBD 3, PSA 104.89, QED 0.69
Compound (SMILES): CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F
InChIKey: DBDZCBIKQYMAAM-QJHJCNPRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.95, ALogP 0.96, HBA 5, HBD 3, PSA 98.9, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PDBOBCQOPOZLQD-MOGJOVFKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.92, ALogP 0.62, HBA 5, HBD 4, PSA 107.69, QED 0.58
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PKTDEQPNXIJLLT-QJHJCNPRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 395.93, ALogP 2.2, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: KAIIRVGDODTOSQ-MOGJOVFKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 381.9, ALogP 1.81, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: VYIHTZCGBYAQRV-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.89, ALogP 4.15, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: ZLXWJSDMTQSYFT-QUCCMNQESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 428.92, ALogP 4.08, HBA 3, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity against rat mGlu4 K74A mutant
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-QSCLJHCWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
InChIKey: RXURCMJQURPYAA-JTAQYXEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 580.82, ALogP 5.27, HBA 8, HBD 3, PSA 125.55, QED 0.26
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-NGCAANIMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: HOCVGRINDQNQSX-XIFFEERXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 704.96, ALogP 7.54, HBA 8, HBD 1, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: BVNBEUVSHPWWQG-PPTMTGTBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 690.94, ALogP 6.85, HBA 8, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: BIJHYGNWGXBYFX-LDNVYYCDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 762.01, ALogP 5.91, HBA 10, HBD 2, PSA 129.23, QED 0.13
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIKey: AUEWZJYNVLYDFR-PPTMTGTBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: KJFJLGNTFRFOMY-CHQNGUEUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 676.91, ALogP 6.15, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 4903 nM (pChEMBL 5.309999942779541)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)C2)c1
InChIKey: XJVHQVSZWYUGJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.5, ALogP 4.18, HBA 5, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: QXGXJBRTRMTKOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 4.57, HBA 5, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CN(c3ccnc(F)c3)C2)c1
InChIKey: UVKZQVCPVZXPHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.48, ALogP 3.79, HBA 5, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCCn2ccnc2)c1
InChIKey: PCRCFPMHQKVAMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCn2ccnc2)c1
InChIKey: YULRHTXKTTVFGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCn2ccnc2)cc1
InChIKey: GGZLVOAXOXQJIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCn2ccnc2)cc1
InChIKey: MHRPDZTYNYCVEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.46, ALogP 3.31, HBA 6, HBD 3, PSA 101.04, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCn1ccnc1
InChIKey: QLNVMVUPVQLKAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.92, HBA 6, HBD 3, PSA 101.04, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCCNc2ccnc(F)c2)cc1
InChIKey: KASQUAQOPLNJCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 471.49, ALogP 4.06, HBA 6, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCNc2ccnc(F)c2)cc1
InChIKey: QITNSGLALOTVGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCNc1ccnc(F)c1
InChIKey: FPGIZZNRCUIQNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SUEDYPJQGIJAGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 457.47, ALogP 3.67, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): Cn1cc(C2=C(Nc3cccc(OCCNc4ccnc(F)c4)c3)C(=O)NC2=O)c2ccccc21
InChIKey: XKLMCGLZGMCFOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1784 nM (pChEMBL 5.75)
Descriptors: MW 471.49, ALogP 3.68, HBA 7, HBD 3, PSA 97.28, QED 0.21
Compound (SMILES): CN(CCOc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1)c1ccnc(F)c1
InChIKey: SKJAPOHPBVKPHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.49, ALogP 3.7, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1
InChIKey: SHEQZUSXNKTDJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.43, ALogP 3.19, HBA 6, HBD 3, PSA 92.35, QED 0.3
Compound (SMILES): O=C1C=C(Nc2cccc(OCCNc3ccnc(F)c3)c2)C(=O)N1
InChIKey: IWUZBOXHKMMRPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 1.66, HBA 6, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)CC2)c1
InChIKey: HOAUEHQFUFQGNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 4819 nM (pChEMBL 5.320000171661377)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCCN(c3ccnc(F)c3)C2)c1
InChIKey: AIFGLCSAVPEUSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.53, ALogP 4.23, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CN(c3ccnc(F)c3)C2)c1
InChIKey: KUQPKFVKXRXCRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 4097 nM (pChEMBL 5.389999866485596)
Descriptors: MW 469.48, ALogP 3.45, HBA 6, HBD 3, PSA 99.35, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CCN(c3ccnc(F)c3)C2)c1
InChIKey: ULLVSXLCIMTNQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 483.5, ALogP 3.84, HBA 6, HBD 3, PSA 99.35, QED 0.28
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(Cl)c(F)c1)C(=O)c1cn(C)cn1
InChIKey: VLRZGIHSKGUGTB-FICVDOATSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 2.66, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: GTCKEOBLPDFXJN-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.46, ALogP 4.89, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(Cl)c(OC)c2)c1
InChIKey: MKOCYGRBOOMZRC-POURPWNDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 666.2, ALogP 6.36, HBA 9, HBD 3, PSA 152.95, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(F)c(OC)c2)c1
InChIKey: WSWLNCYNHPZNDC-POURPWNDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(C)ccc2F)c1
InChIKey: CPUCIMPQRLOYAI-PQHLKRTFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 633.75, ALogP 6.14, HBA 8, HBD 3, PSA 143.72, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)ccc2F)c1
InChIKey: HFAMCQHCIOJEHJ-PQHLKRTFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c(F)cc1F
InChIKey: NCGLPEWWAUOCIF-GRKNLSHJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 681.76, ALogP 6.37, HBA 9, HBD 3, PSA 152.95, QED 0.17
Compound (SMILES): CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1
InChIKey: VIWQTROPFTYIQX-BVRKHOPBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 663.77, ALogP 6.23, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N(C)C(C)=O)c2)ccc1OC(C)C
InChIKey: LCUIJLFLRNXHCD-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 118.81, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C
InChIKey: BHTMZVVHJAAYBC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.73, ALogP 5.41, HBA 8, HBD 3, PSA 132.64, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIKey: QHJUWQXHNUKLAP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.75, ALogP 5.65, HBA 8, HBD 3, PSA 132.64, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: ZTNZCYHAMGCHNM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.72, ALogP 5.27, HBA 8, HBD 3, PSA 132.64, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: UEBHRGVBTPKUQT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 633.77, ALogP 5.22, HBA 9, HBD 4, PSA 161.74, QED 0.15
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: AANRJYFZAKVMPG-XRKRLSELSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 601.73, ALogP 5.69, HBA 8, HBD 3, PSA 143.72, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1
InChIKey: LVKNSMJYNKDZKL-XRKRLSELSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 667.74, ALogP 6.3, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1
InChIKey: JAXUEOKMIODUOS-DLFZDVPBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 661.78, ALogP 5.71, HBA 10, HBD 3, PSA 162.18, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIKey: KOLZRJYVOYSZGO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 484.6, ALogP 5.47, HBA 6, HBD 3, PSA 98.5, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C
InChIKey: UKRTUGXKHNJCBG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.65, ALogP 5.43, HBA 7, HBD 4, PSA 127.6, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NS(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: VHOFWOMEJCOQHS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 578.7, ALogP 4.09, HBA 8, HBD 5, PSA 170.69, QED 0.17
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: SPHDBMSKHYVTNQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.68, ALogP 4.12, HBA 8, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C
InChIKey: BWEOJIQOGIMVLP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 557.65, ALogP 5.65, HBA 8, HBD 4, PSA 136.83, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C
InChIKey: PTSNBKYZXGMEJT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.6, ALogP 5.18, HBA 7, HBD 4, PSA 118.73, QED 0.24
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C
InChIKey: SJFLHRNGOLSFPU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.62, ALogP 5.05, HBA 7, HBD 4, PSA 124.52, QED 0.22
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccc(Cl)cc2Cl)c2ccccn2)c1
InChIKey: RHVXEPUOLMPDCV-YPGOJHLTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.42, ALogP 2.74, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)c2ccccn2)c1
InChIKey: SACAPSNGZVETHL-OEWRPIJISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.52, ALogP 2.45, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)CC2CC2)c1
InChIKey: XDYVFXBZMZMEHY-RMFSNUHRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.53, ALogP 2.91, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Integrin alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha1beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor expressed in recombinant HEK293 cell membranes after 90 mins by topcount scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71