lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1
InChIKey: MIQNXKWDQRNHAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.34, ALogP 2.68, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): [2H]C([2H])(F)Oc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: SRGKMBLOTCYGBS-MGVXTIMCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Activity at mGlu1 receptor (unknown origin) expressed in HEK293 cells by Ca2+ mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.69, ALogP 3.29, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 in human H4 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.83, ALogP 7.33, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human HeLa cells assessed as NICD level by split-luciferase reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc(OC)c1OC
InChIKey: LQUPIDNZUATULU-FSJBWODESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using NADH as substrate assessed as disappearance of NADH fluorescence
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.41, ALogP 3.43, HBA 7, HBD 2, PSA 119.59, QED 0.42
Compound (SMILES): COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
InChIKey: OZBPEBNJOSXIBE-SKYBXZRDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes assessed as reduction in testosterone 6beta-hydroxylation incubated for 60 mins in presence of NADPH generating system by LC-MS/MS method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 503.69, ALogP 6.22, HBA 5, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: UBAPBKDXKUTATP-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 437.54, ALogP 1.68, HBA 4, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YWFOHQFLGQVFIB-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of p110gamma/PIK3R5 (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki > 100000 nM (pChEMBL 4)
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-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki > 100000 nM (pChEMBL 4)
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: 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 = 4400 nM (pChEMBL 5.360000133514404)
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: 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 = 250 nM (pChEMBL 6.599999904632568)
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: 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 = 1200 nM (pChEMBL 5.920000076293945)
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 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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.77, ALogP 6.33, HBA 4, HBD 2, PSA 48.61, QED 0.21
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)cccc2N1Cc1ccccc1
InChIKey: VLPGTHUDTCBGRU-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 338.45, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NCC1CCc2ccccc2N1Cc1ccccc1)C1CC1
InChIKey: CYKKFFKBQHHIOE-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 = 291 nM (pChEMBL 6.539999961853027)
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: 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 = 271 nM (pChEMBL 6.570000171661377)
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: 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 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: 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 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: 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 = 4350 nM (pChEMBL 5.360000133514404)
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: 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 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: 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 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: 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 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: 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 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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 8855 nM (pChEMBL 5.050000190734863)
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: 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 = 5373 nM (pChEMBL 5.269999980926514)
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: 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 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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 350.79, ALogP 1.43, HBA 7, HBD 0, PSA 92.82, QED 0.4