lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccncn1
InChIKey: UZVVAWXRKCKWPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.44, ALogP 1.63, HBA 7, HBD 1, PSA 126.4, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1nccs1
InChIKey: ZWIUKCOUTYQCBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.48, ALogP 2.29, HBA 7, HBD 1, PSA 113.51, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cscn1
InChIKey: OEQDIJAAWGMVOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 421.48, ALogP 2.29, HBA 7, HBD 1, PSA 113.51, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(Cl)c1)c1ccccn1
InChIKey: XFWVQXSUWBUOEQ-OKILXGFUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 383.84, ALogP 3.67, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@H]3O2)c(Cl)c1)c1ccccn1
InChIKey: KOEUPOPGGUYZAB-ZYGGUILKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 397.82, ALogP 2.65, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FRVJLOGJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1
InChIKey: OEBCNNQIIONBQQ-FUOYASODSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  317.75 nM (pChEMBL 6.498000144958496)
Descriptors: MW 407.86, ALogP 3.69, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cc([C@](O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XEYZCKZMDNQROP-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.4, ALogP 2.81, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3(O)c4cncn4CC3(C)C)ccc2c1
InChIKey: VFQVXPOUVYTBQX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 335.41, ALogP 2.67, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2cc(C3CCn4cncc43)ccc2c1
InChIKey: KVDGTWKQXMEUBX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 291.35, ALogP 2.93, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CNC(=O)c1ccc2cc(C(C)(O)c3cncn3C)ccc2c1
InChIKey: CWOCSWWXAHRGJZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 309.37, ALogP 2.19, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): NC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: XPDAYTAXTQFSDQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 293.33, ALogP 1.77, HBA 4, HBD 2, PSA 81.14, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: NVALCPKQWJAPMU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 321.38, ALogP 2.43, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: HAYOATKZZXIZAX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.39, ALogP 2.57, HBA 4, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1
InChIKey: CEJQKSWZQAQWOB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.41, ALogP 2.81, HBA 4, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CNC(=O)c1ccc2cc([C@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-GOSISDBHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): FC(F)Oc1cccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)c1
InChIKey: TZQBYJYRDQCKAQ-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.46, ALogP 5.56, HBA 6, HBD 2, PSA 62.31, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1F
InChIKey: IMGOBFAIFJMPOM-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.47, ALogP 5.1, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(N3CCN(c4ccccc4)CC3)nc(N3CCCC3)n2)cc1
InChIKey: RRCQRNGBGBGOTP-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 430.56, ALogP 4.16, HBA 7, HBD 1, PSA 56.76, QED 0.63
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC)c3)nc(N3CCCC3)n2)cc1
InChIKey: VVZIGLIXUCURNW-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.48, ALogP 4.58, HBA 7, HBD 2, PSA 71.54, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccc(OC(F)F)cc3)nc(NC3CCCCC3)n2)cc1
InChIKey: QQXQVMAUAGVTRO-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.51, ALogP 6.32, HBA 7, HBD 3, PSA 80.33, QED 0.35
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC(F)F)c3)nc(NC3CCCCC3)n2)cc1
InChIKey: DZPPHFUVZBBKLH-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.51, ALogP 6.32, HBA 7, HBD 3, PSA 80.33, QED 0.35
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccc(OC(F)(F)F)cc3)nc(NC3CCCCC3)n2)cc1
InChIKey: JGQRXQSWNBCFIU-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 473.5, ALogP 6.62, HBA 7, HBD 3, PSA 80.33, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC)c3)nc(NC3CCCCC3)n2)cc1
InChIKey: IQQWETRSALALPB-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.53, ALogP 5.73, HBA 7, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): COc1ccc(Nc2cc(Nc3cccc(OC(F)(F)F)c3)nc(NC3CCCCC3)n2)cc1
InChIKey: FEDUZLNTDOEBJT-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.5, ALogP 6.62, HBA 7, HBD 3, PSA 80.33, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(N3CCCCC3)nc(N3CCCN(c4ncccc4C(F)(F)F)CC3)n2)cc1
InChIKey: PJVQMHBMXWZOOP-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 527.6, ALogP 5.35, HBA 8, HBD 1, PSA 69.65, QED 0.46
Compound (SMILES): Cc1ccc(C)c(Nc2cc(N3CCCCC3)nc(N3CCCN(c4ncccc4C(F)(F)F)CC3)n2)c1
InChIKey: LCAIIGMHVYEWEQ-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 525.62, ALogP 5.96, HBA 7, HBD 1, PSA 60.42, QED 0.44
Compound (SMILES): COc1ccc(Nc2cc(N3CCCCC3)nc(N3CCCN(c4ncccc4C(F)(F)F)CC3)n2)cc1F
InChIKey: LCIKEMYKFMOEGG-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 545.59, ALogP 5.49, HBA 8, HBD 1, PSA 69.65, QED 0.41
Compound (SMILES): Cc1c(F)cccc1Nc1cc(N2CCCCC2)nc(N2CCCN(c3ncccc3C(F)(F)F)CC2)n1
InChIKey: JQZOIEVXGHBFNL-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 529.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCCC3)n2)cc1
InChIKey: GYNPFZPNBMSFQM-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 437.52, ALogP 5.5, HBA 7, HBD 2, PSA 71.54, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCC(C)C3)n2)cc1
InChIKey: OWOAYYDRQUZNNU-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 437.52, ALogP 5.36, HBA 7, HBD 2, PSA 71.54, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: CWWZPFTWUMPNAY-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 24850 nM (pChEMBL 4.610000133514404)
Descriptors: MW 500.58, ALogP 5.45, HBA 8, HBD 2, PSA 74.78, QED 0.33
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIKey: DGAHYYLIRNCMBX-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 538.62, ALogP 5.57, HBA 9, HBD 2, PSA 101.08, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: FPWBFZKWSHLBDN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCCO)c1
InChIKey: MERYDZCLHSXFLV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 404.47, ALogP 3.35, HBA 5, HBD 3, PSA 92.17, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCN(C)C)c1
InChIKey: KXBDDGKXLZBLOM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.51, ALogP 3.53, HBA 5, HBD 2, PSA 75.18, QED 0.46
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: YJMNZRBIDTUOAU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 360.42, ALogP 3.84, HBA 3, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2C)c1
InChIKey: WHYNQEXITVKVEG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.44, ALogP 3.85, HBA 4, HBD 1, PSA 63.15, QED 0.58
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2CCN(C)C)c1
InChIKey: BBDLCZJBXCOGMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.54, ALogP 3.87, HBA 5, HBD 1, PSA 66.39, QED 0.46
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: LSMZQWHWUVFUIF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.55, ALogP 4.3, HBA 4, HBD 2, PSA 77.25, QED 0.43
Compound (SMILES): COc1cccc(CN(CCCN(C)C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: FYKKNMQWIMTCOO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.54, ALogP 4.16, HBA 4, HBD 2, PSA 77.25, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: UBLXZGRGNPEZCR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIKey: CDNDJQNTIHXAGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.41, ALogP 2.9, HBA 5, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CC2CC2)c1
InChIKey: DPHAPVAPTOYCQR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.47, ALogP 3.78, HBA 5, HBD 2, PSA 84.83, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2Cc2cccc(OC)c2)c1
InChIKey: RKLKBHJBYGQXER-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.53, ALogP 4.42, HBA 6, HBD 2, PSA 94.06, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCN(C)C)c1
InChIKey: HSOKLVXCJVXOOC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 418.5, ALogP 2.93, HBA 6, HBD 2, PSA 88.07, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCCO)c1
InChIKey: HKDHMLZFVTUIRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.46, ALogP 2.75, HBA 6, HBD 3, PSA 105.06, QED 0.42
Compound (SMILES): COc1cccc(CN(CC[N+]2(C)CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIKey: DBIVXVCVFWAGCX-UHFFFAOYSA-O
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 473.6, ALogP 3.85, HBA 5, HBD 1, PSA 76.04, QED 0.39
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIKey: WITCFZVNIUSGEN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.28, QED 0.44
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: SIYJLMVIVBKINW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.41, ALogP 3.23, HBA 4, HBD 2, PSA 86.9, QED 0.57
Compound (SMILES): COc1cccc(CN(C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)C2CC2)c1
InChIKey: DFEBLGYTZYBLCJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.44, ALogP 3.77, HBA 4, HBD 2, PSA 86.9, QED 0.53
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: VIWMCGWPKWDOBH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.54, ALogP 3.7, HBA 5, HBD 2, PSA 90.14, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: TYIYIZHALYURIU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): COc1cccc(CN(C)C(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: BMIATOZOZWDASC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.42, ALogP 3.84, HBA 3, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: NXMVXFZSFNIWBX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 360.42, ALogP 3.51, HBA 4, HBD 2, PSA 71.94, QED 0.57
Compound (SMILES): c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: LCFXRSKBJWQHON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using acetaldehyde as substrate preincubated with enzyme for 15 mins followed by substrate addition in presence of NAD+ and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 95630 nM (pChEMBL 4.019999980926514)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)CN)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: ULKIEJUPHQMXQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.6, ALogP 0.48, HBA 11, HBD 2, PSA 139.62, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: NOXQEXHGLFKCLC-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.63, ALogP 0.87, HBA 11, HBD 2, PSA 139.62, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: IRYPRNBFNRSBFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.66, ALogP 1.26, HBA 11, HBD 2, PSA 139.62, QED 0.51
Compound (SMILES): Cc1c(CN2CCN(C(=O)CO)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: QAXRQZQJYVJBCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.59, ALogP 0.51, HBA 11, HBD 2, PSA 133.83, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LKRMPKDNVLEEJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 512.64, ALogP 1.29, HBA 11, HBD 2, PSA 133.83, QED 0.51
Compound (SMILES): CCC(O)[C@@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-AAFJCEBUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-PYUWXLGESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-PYUWXLGESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: IVRSXEYZAYEBMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.44, ALogP 3.85, HBA 4, HBD 1, PSA 63.15, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2cn(-c3ccccc3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: ZYBXRSQAQUYTFT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.49, ALogP 4.96, HBA 4, HBD 2, PSA 71.94, QED 0.41
Compound (SMILES): COc1cccc(CN(CCCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: MKVNZTQLQDQPNH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.57, ALogP 4.17, HBA 5, HBD 1, PSA 66.39, QED 0.42
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: CCYQJESCIMFJHW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.54, ALogP 3.78, HBA 5, HBD 1, PSA 66.39, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: SEGWEYROGYCRNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.47, ALogP 3.35, HBA 5, HBD 3, PSA 92.17, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cn(CCN(C)C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: NHEKWXIYYVKCAY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.51, ALogP 3.53, HBA 5, HBD 2, PSA 75.18, QED 0.46
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cn(CCN(C)C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: OCYSOXLZJBAKGG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.54, ALogP 3.87, HBA 5, HBD 1, PSA 66.39, QED 0.46
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2cn(CCN3CCCC3)c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: NJEWXGRHRBUWSJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.67, ALogP 4.34, HBA 6, HBD 1, PSA 69.63, QED 0.32
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: YOXPJLZIOXCBGO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc(CN(C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)C2CC2)c1
InChIKey: OPSKOBJDDUDMAW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.44, ALogP 3.77, HBA 4, HBD 2, PSA 86.9, QED 0.53
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)c1c[nH]c2nc(-c3cn[nH]c3)ccc12
InChIKey: DWFFOTBUFHRBSA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.43, ALogP 3.62, HBA 4, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): COc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: DAUYMMIZLDRLGQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.61, ALogP 3.24, HBA 6, HBD 2, PSA 93.38, QED 0.38
Compound (SMILES): COc1cccc(CNC(=O)c2cn(C)c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: XSFGUNMNRRRFQQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 361.41, ALogP 2.9, HBA 5, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cn(CCN3CCCC3)c3nc(-c4cn[nH]c4)ccc23)c1
InChIKey: UFRZVVLEFMQDSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.54, ALogP 3.46, HBA 6, HBD 2, PSA 88.07, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN(C)C)c1
InChIKey: IIEPLDYDLYBUEY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.49, ALogP 3.56, HBA 4, HBD 3, PSA 86.04, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1
InChIKey: USACHTMSCZBEJZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.52, ALogP 3.33, HBA 5, HBD 3, PSA 95.27, QED 0.41
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1
InChIKey: AZXUVOMZBMJQRT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.57, ALogP 3.24, HBA 5, HBD 3, PSA 89.28, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCCNCC2)c1
InChIKey: XQRURWYFVKRWAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.57, ALogP 3.29, HBA 5, HBD 4, PSA 98.07, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1
InChIKey: MCRBBYMYLBISCB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.55, ALogP 2.64, HBA 6, HBD 3, PSA 102.17, QED 0.39
Compound (SMILES): COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1
InChIKey: CZYVRBPRTGDQLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.51, ALogP 2.72, HBA 6, HBD 3, PSA 108.16, QED 0.4
Compound (SMILES): C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: RERVSJVGWKIGTJ-RQLZKMEDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 518.69, ALogP 3.92, HBA 6, HBD 4, PSA 132.13, QED 0.42
Compound (SMILES): CCC(O)[C@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-VYRBHSGPSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-ATNAJCNCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: SCACHXWSWJBIHG-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: SCACHXWSWJBIHG-HIFRSBDPSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human HT29 cells assessed as reduction in RNA polymerase 2 expression
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: ZXFBTQCKAZQQFA-CNIJLMKKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 398.63, ALogP 6.68, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C
InChIKey: HEUHMWCGNUTYFR-SOVKOMHZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.64, ALogP 7.27, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: IJNIQYINMSGIPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using chromogenic substrate S2238 by dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.56, ALogP 4.05, HBA 6, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3)C[C@@H]21
InChIKey: OQOGMEFNRHFVDB-GPMSIDNRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.51, ALogP 4.12, HBA 3, HBD 1, PSA 31.5, QED 0.81
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCCCC3)C[C@@H]21
InChIKey: MPXJADGXPKIMSX-MBOZVWFJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.54, ALogP 5.27, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21
InChIKey: OQOGMEFNRHFVDB-BXWFABGCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.51, ALogP 4.12, HBA 3, HBD 1, PSA 31.5, QED 0.81
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21
InChIKey: YFWHVNXTRQFUSK-IIDMSEBBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.49, ALogP 3.64, HBA 3, HBD 1, PSA 48.57, QED 0.8
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3CCOCC3)C[C@@H]21
InChIKey: ZJWXPPLSZFSNGB-WRWLIDTKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 420.52, ALogP 5.6, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3CCOCC3)C[C@@H]21
InChIKey: VGWOOKCYUNUQRH-HGHGUNKESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.55, ALogP 5.99, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCCC3CCOCC3)C[C@@H]21
InChIKey: ZMARPWJFINEXBX-SFGWALBWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by beta scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 448.57, ALogP 6.38, HBA 2, HBD 1, PSA 28.26, QED 0.54
Compound (SMILES): NCc1csc2ccccc12
InChIKey: WHTPXNOFEHTZAD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 163.24, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): NCc1ccc2sccc2c1
InChIKey: QUXRGPGYJFNJAG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 163.25, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): Brc1cccc2[nH]ccc12
InChIKey: GRJZJFUBQYULKL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67