lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YWFOHQFLGQVFIB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110beta/p85alpha (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 572.69, ALogP 4.77, HBA 8, HBD 3, PSA 125.55, QED 0.24
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1
InChIKey: CLPULQHKORXKMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.31, ALogP 2.49, HBA 6, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): CCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UNVHHSPJGPPARY-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 233.38, ALogP 2.93, HBA 1, HBD 0, PSA 7.12, QED 0.56
Compound (SMILES): CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UGYSLEQOHJFTKU-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 247.41, ALogP 3.32, HBA 1, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: RMUPCYORZHHTBX-ZAPAOSNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.58, ALogP 3.6, HBA 4, HBD 2, PSA 48.61, QED 0.49
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: BNPZQIJALSSGBJ-MRUATQDUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.61, ALogP 3.99, HBA 4, HBD 2, PSA 48.61, QED 0.45
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: GTIPANYRNCQASG-ARHHNASGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.72, ALogP 5.55, HBA 4, HBD 2, PSA 48.61, QED 0.27
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: ZBYQPTKAJYPXPW-VBZSYHMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 508.77, ALogP 6.33, HBA 4, HBD 2, PSA 48.61, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: VRWIMNXQXLLYDR-VABKMULXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of post-glutamyl peptide hydrolyzing activity of human 20S proteasome using Cbz-Leu-Leu-Glu-AMC as substrate measured for 10 mins by fluorescence assay
Measurement: Ki = 31280 nM (pChEMBL 4.5)
Descriptors: MW 529.59, ALogP 1.41, HBA 8, HBD 5, PSA 163.29, QED 0.24
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: HZASFOJVNSQXLC-VABKMULXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV1 protease using FRET substrate peptide by FRET assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 513.59, ALogP 1.71, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): CCC(=O)NCC1CCc2c(cccc2OC)N1
InChIKey: QGXRPLHELMEDTK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 248.33, ALogP 1.95, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1
InChIKey: LNNXOIQESMKYBZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 218.3, ALogP 1.94, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCNC(=O)NCC1CCc2ccccc2N1
InChIKey: CUFZOOSJZNTBPQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 233.31, ALogP 1.73, HBA 2, HBD 3, PSA 53.16, QED 0.74
Compound (SMILES): CCNC(=S)NCC1CCc2ccccc2N1
InChIKey: KMWIKPIHIUYDEI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 249.38, ALogP 1.9, HBA 2, HBD 3, PSA 36.09, QED 0.72
Compound (SMILES): CCNC(=O)NCC1CCc2c(OC)cccc2N1C
InChIKey: HGBBTKCUGJXNJP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.37, ALogP 1.77, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCNC(=O)NCC1CCc2ccccc2N1C
InChIKey: GROVGDFLIKUQFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 247.34, ALogP 1.76, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCNC(=O)NCC1CCc2c(OC)cccc2N1Cc1ccccc1
InChIKey: BIRNOEALVWVAKS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.47, ALogP 3.34, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)cccc2N1Cc1ccccc1
InChIKey: VLPGTHUDTCBGRU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.45, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1Cc1ccccc1
InChIKey: RNKJBOOYWLJISH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.42, ALogP 3.53, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)NCC1CCc2ccccc2N1Cc1ccccc1
InChIKey: CGEJOVUHOJQGJO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 294.4, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(=O)NC[C@H]1CCc2ccccc2N1Cc1ccccc1
InChIKey: CGEJOVUHOJQGJO-GOSISDBHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.4, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(NCC1CCc2ccccc2N1Cc1ccccc1)C1CC1
InChIKey: CYKKFFKBQHHIOE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 320.44, ALogP 3.53, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: QATNWRWOYYFNQO-CAOOACKPSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.83, ALogP 2.25, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccccc1
InChIKey: GGBHZIZDAKPCPO-CXUHLZMHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.8, ALogP 2.04, HBA 6, HBD 0, PSA 79.93, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: MVCPWLSPXUGHMG-RQZCQDPDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MMJRDYPVGDJVNB-LZYBPNLTSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 = 9244 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: OPFFMYGRWXUDIA-RQZCQDPDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: ZNQHETPKCVAICQ-RQZCQDPDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.83, ALogP 2.05, HBA 7, HBD 0, PSA 89.16, QED 0.38
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: OYSNJOXPTBUMBO-DNTJNYDQSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.8, ALogP 2.94, HBA 7, HBD 0, PSA 89.16, QED 0.35
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1
InChIKey: SNTZKZOXOUODGP-GIJQJNRQSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.81, ALogP 1.91, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(F)c1
InChIKey: XSGJTQUYIHJXDM-CAOOACKPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 4544 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.79, ALogP 2.18, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OXBZVQIFYTWYEI-LZYBPNLTSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPDRBXSFNAPNDV-CAOOACKPSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 2.18, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: GYAPNLNBDIIMEC-CNHKJKLMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.78, ALogP 2.32, HBA 6, HBD 0, PSA 79.93, QED 0.39
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1
InChIKey: TXBODTAZBTZNAK-FRKPEAEDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.79, ALogP 1.43, HBA 7, HBD 0, PSA 92.82, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1
InChIKey: MCUOKEDQZHNAMS-VIZOYTHASA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.79, ALogP 0.67, HBA 7, HBD 0, PSA 106.87, QED 0.22
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: GIHANMLHNUCTLJ-QGMBQPNBSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 3.11, HBA 6, HBD 0, PSA 79.93, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: RBFTYVKFYBZVGB-QGMBQPNBSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.84, ALogP 2.04, HBA 7, HBD 1, PSA 117.23, QED 0.39
Compound (SMILES): Cc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FGOFGEICLGDKQL-UFWORHAWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 1.44, HBA 7, HBD 1, PSA 123.02, QED 0.39
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: AYCKASQUVBKOMD-DJKKODMXSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.84, ALogP 2.22, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FXIWPTMYZSNELK-QGMBQPNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 2963 nM (pChEMBL 5.53000020980835)
Descriptors: MW 381.82, ALogP 2.48, HBA 6, HBD 0, PSA 79.93, QED 0.39
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: KLRSZDNRABGRPL-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.92, ALogP 1.75, HBA 8, HBD 0, PSA 114.07, QED 0.34
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: BQFWZWNBYBXNGJ-REZTVBANSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 429.25, ALogP 2.6, HBA 8, HBD 0, PSA 123.07, QED 0.27
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: HCEZBQKGULOZLN-CAOOACKPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.83, ALogP 1.95, HBA 9, HBD 0, PSA 132.3, QED 0.26
Compound (SMILES): Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: QZIMFEZMFNJUKH-RQZCQDPDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.41, ALogP 1.91, HBA 8, HBD 0, PSA 123.07, QED 0.37
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cc1OC
InChIKey: UCRFEDKYGLHWFM-ZMOGYAJESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.53, ALogP 3.28, HBA 10, HBD 0, PSA 141.53, QED 0.2
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12
InChIKey: ZRKHDIABAALLSW-WSDLNYQXSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.47, ALogP 2.66, HBA 9, HBD 0, PSA 135.96, QED 0.25
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cn1
InChIKey: JWTRWPDHWSAJPG-FSJBWODESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.49, ALogP 2.67, HBA 10, HBD 0, PSA 145.19, QED 0.22
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)nc12
InChIKey: NAYMGHBSMQSCDC-GIJQJNRQSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.39, ALogP 1.47, HBA 9, HBD 0, PSA 146.86, QED 0.36
Compound (SMILES): COc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: AYLQSRFNFBZNQA-RQZCQDPDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 404.41, ALogP 1.61, HBA 9, HBD 0, PSA 132.3, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(N(C)C)nc12
InChIKey: GYCFMPYWCHHTMW-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.45, ALogP 1.67, HBA 9, HBD 0, PSA 126.31, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(N3CCOCC3)nc12
InChIKey: ZDYBKZVALORVSI-UDWIEESQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.49, ALogP 1.44, HBA 10, HBD 0, PSA 135.54, QED 0.31
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cnn2ccc(Cl)nc12
InChIKey: FAWULGGSSGGIAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.83, ALogP 2.12, HBA 7, HBD 1, PSA 119.5, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIKey: TZRFJDYUNMZHNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 409.86, ALogP 2.46, HBA 7, HBD 0, PSA 110.71, QED 0.35
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIKey: LAZZFPCNZBTRIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.87, ALogP 2.43, HBA 6, HBD 0, PSA 91.36, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1cc(-c2cnn3ccc(Cl)nc23)cn1
InChIKey: OQOSJDFXPZMLPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by radiometric assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.82, ALogP 2.7, HBA 9, HBD 0, PSA 125.29, QED 0.28
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnn3ccc(Cl)nc23)n1
InChIKey: RIXVIJBWVAOGAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 418.82, ALogP 2.7, HBA 9, HBD 0, PSA 125.29, QED 0.28
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)cccc2N1C
InChIKey: ZSELWOXQYWTXNS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 262.35, ALogP 1.97, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1C
InChIKey: FPNNRCLRGJNECF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 232.33, ALogP 1.96, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCN1c2ccccc2CCC1CNC(C)=O
InChIKey: NNJCGZMXZHXDFT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 246.35, ALogP 2.35, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1c1ccccc1
InChIKey: DPTQVDASXWJJCU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 294.4, ALogP 3.67, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCNC(=S)NCC1CCc2ccccc2N1C
InChIKey: XZWXQCVCORKBBZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor transfected in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 263.41, ALogP 1.92, HBA 2, HBD 2, PSA 27.3, QED 0.81
Compound (SMILES): Fc1ccccc1/C=C/CSSC/C=C/c1ccccc1F
InChIKey: IBVVNDLKEJLNTM-NXZHAISVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.46, ALogP 6.07, HBA 2, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Fc1cccc(/C=C/CSSC/C=C/c2cccc(F)c2)c1
InChIKey: QWBZXGDIGJAXRE-FCXRPNKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.46, ALogP 6.07, HBA 2, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Clc1cccc(/C=C/CSSC/C=C/c2cccc(Cl)c2)c1
InChIKey: UPFOQPRNZUNDLY-FCXRPNKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.37, ALogP 7.1, HBA 2, HBD 0, PSA 0, QED 0.38
Compound (SMILES): Clc1cc(Cl)cc(/C=C/CSSC/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIKey: QXDMBSZJQDDRQI-ZPUQHVIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.26, ALogP 8.41, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Fc1cccc(F)c1/C=C/CSSC/C=C/c1c(F)cccc1F
InChIKey: QFHNRBLRQOMHPD-GGWOSOGESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 6.35, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Clc1ccc(/C=C/CSSC/C=C/c2ccc(Cl)cc2)cc1
InChIKey: PXPPFGJRCRSPLK-ZPUQHVIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 94160 nM (pChEMBL 4.03000020980835)
Descriptors: MW 367.37, ALogP 7.1, HBA 2, HBD 0, PSA 0, QED 0.38
Compound (SMILES): Brc1cccc(/C=C/CSSC/C=C/c2cccc(Br)c2)c1
InChIKey: DBPTXMOCQITKPQ-FCXRPNKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 75410 nM (pChEMBL 4.119999885559082)
Descriptors: MW 456.27, ALogP 7.32, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Brc1ccc(/C=C/CSSC/C=C/c2ccc(Br)cc2)cc1
InChIKey: FTEQFNKDVGEQIA-ZPUQHVIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 72490 nM (pChEMBL 4.139999866485596)
Descriptors: MW 456.27, ALogP 7.32, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Oc1ccc(/C=C/CSSC/C=C/c2ccc(O)cc2)cc1
InChIKey: FYQJNSRJCHCOFE-ZPUQHVIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 330.47, ALogP 5.21, HBA 4, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): COc1ccc(/C=C/CSSC/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: NJRBLUVIWPHVPT-KQQUZDAGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.58, ALogP 5.83, HBA 6, HBD 0, PSA 36.92, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnn3ccc(Cl)nc23)c1
InChIKey: YIMGMFZUFRVXJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 417.83, ALogP 3.3, HBA 8, HBD 0, PSA 112.4, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: ONVDHHGLDDAZRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 304.34, ALogP 1, HBA 6, HBD 3, PSA 112.66, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: OOBRVBGRWPCKGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.35, ALogP 1.61, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: BLOGYXPMEFIABI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.37, ALogP 1.92, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C(C)C)c23)c1
InChIKey: MGDKKLPMXIEOJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.43, ALogP 2.73, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(CC(C)C)c23)c1
InChIKey: ARMYNGCDLOKDLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.46, ALogP 2.81, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(F)c23)c1
InChIKey: BROIYLJWUMQYQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.34, ALogP 1.75, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(Cl)c23)c1
InChIKey: MCLHLDXITKQYFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.79, ALogP 2.26, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(Br)c23)c1
InChIKey: KVTPQZZMIHGOTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.24, ALogP 2.37, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4)c23)c1
InChIKey: UCBHSPGNEZCSHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.45, ALogP 3.28, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
InChIKey: SSCOOHUTISQYCI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-Tryptophan as substrate after 75 mins by UV absorption method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 362.39, ALogP 1.4, HBA 6, HBD 1, PSA 83.78, QED 0.59
Compound (SMILES): O=C1OCc2cc(CCN3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: LJCOFEDAMMEFHX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.46, ALogP 2.67, HBA 6, HBD 0, PSA 75.92, QED 0.41
Compound (SMILES): COc1cc(CCN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: DVFVDIAPTAUANY-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.53, ALogP 2.95, HBA 6, HBD 0, PSA 65.8, QED 0.64
Compound (SMILES): COc1cc(CCN2CCN(CC(C)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: FPDPXFUWNGLVNF-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.55, ALogP 3.51, HBA 6, HBD 0, PSA 65.8, QED 0.62
Compound (SMILES): COc1cc(CCN2CCN(CC(F)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: PCODVLKUAAKPFW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.52, ALogP 3.42, HBA 6, HBD 0, PSA 65.8, QED 0.62
Compound (SMILES): COc1cc(CCN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: ABQYVJPTPMJTBN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.52, ALogP 2.44, HBA 7, HBD 1, PSA 86.03, QED 0.67
Compound (SMILES): COc1cc(CCN2CCN(CC(OC)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: YKMBLNOHJFYUHE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.55, ALogP 3.09, HBA 7, HBD 0, PSA 75.03, QED 0.57
Compound (SMILES): CCOC(CN1CCN(CCc2ccc(C#N)c(OC)c2)CC1)c1ccc2c(c1C)COC2=O
InChIKey: RSBBJPVZLDQMDD-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.58, ALogP 3.48, HBA 7, HBD 0, PSA 75.03, QED 0.53
Compound (SMILES): COc1cc(CC(C)N2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: WQPCNHKENDXDBI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.55, ALogP 3.34, HBA 6, HBD 0, PSA 65.8, QED 0.62
Compound (SMILES): COc1cc(C(C)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: FOIUHMWZDCXFLU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.55, ALogP 3.51, HBA 6, HBD 0, PSA 65.8, QED 0.62
Compound (SMILES): COc1cc(C(C)(C)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: ROHVZQDYFDDREK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.58, ALogP 3.68, HBA 6, HBD 0, PSA 65.8, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: FIUWMNITVWJXRH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.52, ALogP 2.44, HBA 7, HBD 1, PSA 86.03, QED 0.67
Compound (SMILES): COc1cc(C(O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QKYVACPTDUSMRG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.51, ALogP 1.83, HBA 8, HBD 1, PSA 98.92, QED 0.66
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: LEMRFTMHRMUKQX-VXKWHMMOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.49, ALogP 1.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): COc1cc([C@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-FCHUYYIVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: QADORNQEUSGQKZ-WCSIJFPASA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.52, ALogP 1.93, HBA 8, HBD 2, PSA 106.26, QED 0.62
Compound (SMILES): Cc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: KZRHLRULVTWQQF-NQCNTLBGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.51, ALogP 1.63, HBA 8, HBD 2, PSA 109.92, QED 0.66
Compound (SMILES): Cc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: XMDRMFODQNHFJV-NQCNTLBGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.51, ALogP 1.63, HBA 8, HBD 2, PSA 109.92, QED 0.66
Compound (SMILES): COc1cc(/C=C/CSSC/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: TWZJPOABNAENHF-GGWOSOGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.53, ALogP 5.22, HBA 6, HBD 2, PSA 58.92, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)SSC(=O)/C=C/c1ccc(F)cc1
InChIKey: JNXPVKMAHRGSFE-YDWXAUTNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.42, ALogP 5.13, HBA 4, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)SSC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: SQAJINHFGYGTSJ-YDWXAUTNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.33, ALogP 6.15, HBA 4, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)SSC(=O)/C=C/c1cccc(Br)c1
InChIKey: FSVPCKLJSBIUIQ-FIFLTTCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 484.23, ALogP 6.37, HBA 4, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)SSC(=O)/C=C/c1ccc(Br)cc1
InChIKey: FNWVCPXSZNWNBL-YDWXAUTNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.23, ALogP 6.37, HBA 4, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)SSC(=O)/C=C/c1ccc(O)cc1
InChIKey: VTABEVNFTDQSMB-YDWXAUTNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.44, ALogP 4.26, HBA 6, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: JECWTCZKSSSWEB-FNCQTZNRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.49, ALogP 4.87, HBA 6, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: CYGXBVOSCODRDJ-MKICQXMISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.55, ALogP 4.88, HBA 8, HBD 0, PSA 71.06, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: KWJUSVLCZZDHLD-NXZHAISVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.49, ALogP 4.28, HBA 8, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: ZHKHUQVGYHWMLJ-MKICQXMISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.55, ALogP 4.88, HBA 8, HBD 0, PSA 71.06, QED 0.42
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: IBNJJBGOQUDBKY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.37, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2[nH]1
InChIKey: OXADJUSYVLITBP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.52, ALogP 4.24, HBA 2, HBD 2, PSA 48.13, QED 0.61
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: XEQQTZYAFZACLX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation counting
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 376.5, ALogP 4.51, HBA 3, HBD 1, PSA 45.48, QED 0.62