lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)N(CCCN1CCC(NC(=O)Cc3ccccc3)CC1)C(=O)CC2
InChIKey: PGHAQHBGJYSMTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.57, ALogP 3.19, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: WTYOMTRDNXHOHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.54, ALogP 3.18, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)[C@@H]12
InChIKey: UUQLGETXWSEMFB-RSXGOPAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 245.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.52, ALogP 5.24, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: BGECTZFWNCWETG-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.44, ALogP 4.65, HBA 3, HBD 0, PSA 51.21, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C\c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: BGECTZFWNCWETG-QNGOZBTKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 30940 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.44, ALogP 4.65, HBA 3, HBD 0, PSA 51.21, QED 0.37
Compound (SMILES): C/C=C/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: CPKNZNHZSRMQEX-MQQKCMAXSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.23, ALogP 5.56, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CCCc1cc(O)c(Oc2ccc(C(N)=O)cc2)c(O)c1
InChIKey: CMVBMQWZJPIHQI-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.32, ALogP 2.94, HBA 4, HBD 3, PSA 92.78, QED 0.79
Compound (SMILES): Cc1ccc(-c2csc(N/N=C3/CCC[C@@H](C)C3)n2)cc1
InChIKey: YEYYXLNUWDBKDV-YSYRGXBVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1ccc(-c2csc(N/N=C3/CCC[C@@H](C)C3)n2)cc1
InChIKey: YVZXLXBAZVCFKA-NODXGKJPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: UYJOKMDLJXDDNB-QAETUUGQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.41, ALogP 0.89, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIKey: MLZSREQEKWMXEA-STECZYCISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.86, ALogP 1.54, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): COC(=O)c1cccc2c1[nH]c1c2ccc2c(C=O)c[nH]c21
InChIKey: RDPUEIZFSORAPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human GST fused Pim1 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 292.29, ALogP 3.4, HBA 3, HBD 2, PSA 74.95, QED 0.44
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cccc(C(F)(F)F)c3[nH]c12
InChIKey: SHXZNKIVNYEJBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human GST fused Pim1 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.25, ALogP 4.63, HBA 1, HBD 2, PSA 48.65, QED 0.49
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2cnc2ccccc12
InChIKey: JZLDIAZGPOJVON-ZNTNEXAZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 3.94, HBA 5, HBD 0, PSA 46.95, QED 0.39
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2cnc2ccccc12
InChIKey: HYOJEDQSYXZDSS-WJTDDFOZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 373.46, ALogP 4.09, HBA 5, HBD 0, PSA 46.95, QED 0.39
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2C)n1
InChIKey: XIZHRWKYFLKHBC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.58, ALogP 6.68, HBA 7, HBD 3, PSA 101.06, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CSc3ccccc32)CC1
InChIKey: ZDEXVPYNCMQQGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.58, ALogP 3.34, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCn2c(=O)oc3ccccc32)CC1
InChIKey: RDKQFTGNSSUDTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.49, ALogP 2.81, HBA 5, HBD 1, PSA 67.48, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2
InChIKey: HFXBBZYSRYHHRW-MJGOQNOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.4, ALogP 3.61, HBA 4, HBD 3, PSA 62.39, QED 0.79
Compound (SMILES): Cc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: JIUDLNXREYFIAA-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 376.48, ALogP 4.82, HBA 3, HBD 0, PSA 51.21, QED 0.36
Compound (SMILES): Cc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: JIUDLNXREYFIAA-JWGURIENSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 376.48, ALogP 4.82, HBA 3, HBD 0, PSA 51.21, QED 0.36
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1
InChIKey: ZGGJKXURIHNGMO-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1
InChIKey: ZGGJKXURIHNGMO-SHTJFRFBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): C[C@H]1CCC/C(=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1
InChIKey: ZGGJKXURIHNGMO-AFSRSGBESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: XEYZLQVNZFQPGD-JYJNAYRXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.4, ALogP 1.18, HBA 4, HBD 1, PSA 93.51, QED 0.82
Compound (SMILES): O=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: GDKLHOZUSOEUKJ-GJZGRUSLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.45, ALogP 0.96, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: GCOAKEYCENDCTF-BCHFMIIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 511.64, ALogP 2.88, HBA 6, HBD 5, PSA 127.76, QED 0.24
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2cnc2ccccc12
InChIKey: XNYOXLFGJXQVPI-SHHOIMCASA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 387.48, ALogP 4.48, HBA 5, HBD 0, PSA 46.95, QED 0.37
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2cnc2ccccc12
InChIKey: GIWGKTSIJNHCRG-WJTDDFOZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.33, HBA 6, HBD 0, PSA 56.18, QED 0.39
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)c(C)c2)n1
InChIKey: VHJIZZORCPKCDP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.58, ALogP 6.68, HBA 7, HBD 3, PSA 101.06, QED 0.22
Compound (SMILES): CN(C(=O)Cc1ccccc1)C1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: JRLRPPKTYBXZTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.54, ALogP 2.97, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C=O
InChIKey: BLIZSWJUMPREPD-HIFRSBDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.33, ALogP 1.3, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1
InChIKey: BUWYEOQHRGNZST-UJWQCDCRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.39, ALogP 0.61, HBA 7, HBD 4, PSA 112.52, QED 0.59
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: PSPGWQBSEPDIST-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.48, ALogP 4.52, HBA 4, HBD 0, PSA 60.44, QED 0.35
Compound (SMILES): COc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: PSPGWQBSEPDIST-JWGURIENSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 18380 nM (pChEMBL 4.739999771118164)
Descriptors: MW 392.48, ALogP 4.52, HBA 4, HBD 0, PSA 60.44, QED 0.35
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: PHRXHZRDJNSXDF-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 20570 nM (pChEMBL 4.690000057220459)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: PHRXHZRDJNSXDF-FWORZXNSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@H]1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: PHRXHZRDJNSXDF-BMOWLENRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): O=C1N[C@H](C(=O)N2CCCC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ABWHSJNIPGGFMO-HOTGVXAUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 1.05, HBA 3, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1N[C@H](C(=O)N2CCC[C@H]2B(O)O)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ITLZQNVDXDVBBF-JYJNAYRXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.23
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)C(=O)N/N=C/c1cccc(O)c1O
InChIKey: DYQXVZSFENWRFS-ZEELXFFVSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.31, ALogP 0.11, HBA 8, HBD 6, PSA 163.84, QED 0.2
Compound (SMILES): COc1cc(CCNC(=O)C(=O)Nc2cccc(N)c2)ccc1O
InChIKey: FYTPNKUHLNVXMV-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.36, ALogP 1.28, HBA 5, HBD 4, PSA 113.68, QED 0.49
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: VUAYCOBWTWJBCO-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 525.67, ALogP 3.27, HBA 6, HBD 5, PSA 127.76, QED 0.23
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: KUDLPNNYWPDQJU-HRFSGMKKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 525.67, ALogP 2.92, HBA 6, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2c(O)nc2ccccc12
InChIKey: DRNFRVKQILMZMW-BSYVCWPDSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 363.42, ALogP 3.26, HBA 6, HBD 1, PSA 67.18, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2c(O)nc2ccccc12
InChIKey: HJUYVUAGVKWJOF-DARPEHSRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 3.65, HBA 6, HBD 1, PSA 67.18, QED 0.41
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: OWVRLJMCMWIKSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.54, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC(=O)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: DMIMQUNGRKPUHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.42, ALogP 1.4, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C=O)[C@@H]12
InChIKey: RNBMJTUDVDLVNT-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.41, ALogP 3.19, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: BIAXNGSHWOOIQC-UJWQCDCRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.46, ALogP 1.08, HBA 7, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2ccc(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ATLQGVKOISZQKP-USACIQFYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.3, ALogP 1.82, HBA 7, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1
InChIKey: HEUSNEARDHIKKU-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 14420 nM (pChEMBL 4.840000152587891)
Descriptors: MW 378.45, ALogP 4.22, HBA 4, HBD 1, PSA 71.44, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2cccs2)c2ccccc2)cc1
InChIKey: AKODJYWXZQXLMX-XMHGGMMESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.48, ALogP 4.58, HBA 4, HBD 0, PSA 51.21, QED 0.49
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1
InChIKey: RTHZGXDDKDOBFV-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1
InChIKey: RTHZGXDDKDOBFV-PFMFLNCGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 22760 nM (pChEMBL 4.639999866485596)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1
InChIKey: NWQWTMZVVHKXDY-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 37520 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: GMEYLIVUYGWWQB-FHWLQOOXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YLXYSUMFNLMYFL-JYJNAYRXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP -0.1, HBA 4, HBD 2, PSA 112.81, QED 0.75
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GJUYPXRPOBGIPE-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 345.31, ALogP 1.3, HBA 6, HBD 4, PSA 141.8, QED 0.28
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: WNUBTKNYYAYBAW-PIKZIKFNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 539.7, ALogP 3.31, HBA 6, HBD 5, PSA 127.76, QED 0.16
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(O)nc2ccccc12
InChIKey: JDWSZTDCKCPHIR-YYDJUVGSSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 389.46, ALogP 3.79, HBA 6, HBD 1, PSA 67.18, QED 0.42
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2c(O)nc2ccccc12
InChIKey: VFTKFZSHUCTNDS-WNAAXNPUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 4.18, HBA 6, HBD 1, PSA 67.18, QED 0.4
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccc(F)cc3)cc2)n1
InChIKey: IREKYVHDFKJOHP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.54, ALogP 6.51, HBA 7, HBD 3, PSA 101.06, QED 0.22
Compound (SMILES): CCC(=O)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: AGKUUDUVMCFVHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.44, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC(C)C(=O)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: GIOXUGQDHRDESE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 359.47, ALogP 2.04, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1
InChIKey: YSZQKPILONCHJM-VPUSJEBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.55, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2cnn(-c3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRGBZYXLARHUGM-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.89, ALogP 1.3, HBA 8, HBD 4, PSA 117.2, QED 0.45
Compound (SMILES): CCc1ccc(Cc2c(Cl)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cn1
InChIKey: IQXGHHZWKYUUIG-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.87, ALogP 1.07, HBA 7, HBD 4, PSA 112.27, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C(=Cc2ccncc2)c2ccccc2)cc1
InChIKey: QGVVRVXIAQZHAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 363.44, ALogP 3.91, HBA 4, HBD 0, PSA 64.1, QED 0.51
Compound (SMILES): COc1ccc(COc2ccn(Cc3ccccc3Cl)c(=O)c2)cc1
InChIKey: SYOUKVOBIPOTJI-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.82, ALogP 4.14, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-QUOSNDFLSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1
InChIKey: NWQWTMZVVHKXDY-PFMFLNCGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 40320 nM (pChEMBL 4.389999866485596)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-BSOSBYQFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): CCCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: BFOYGDDPGLNFME-JQWIXIFHSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 289.38, ALogP 1.52, HBA 5, HBD 3, PSA 91.06, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: PTPAHRUHCXOEFW-JQWIXIFHSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 289.38, ALogP 1.38, HBA 5, HBD 3, PSA 91.06, QED 0.79
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)Cc1ccc(F)cc1
InChIKey: KEPKJFBNFMUYMW-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 562.02, ALogP 6.81, HBA 6, HBD 2, PSA 90.28, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC
InChIKey: WOFSPKZUAHWIEK-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 453.91, ALogP 4.76, HBA 6, HBD 3, PSA 99.07, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: ABUCIAUEIGSSGO-BCHFMIIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 541.67, ALogP 2.89, HBA 7, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): Nc1sc(-c2cncnc2)cc1C(=O)c1ccc(Cl)cc1
InChIKey: WLISMTOBQZADTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO FlpIn cells assessed as inhibition of of N(6)-(R-phenylisopropyl)adenosine-induced ERK1/2 phosphorylation
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 315.79, ALogP 3.67, HBA 5, HBD 1, PSA 68.87, QED 0.75
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1ccccc1
InChIKey: PDVWHPMPZIEYSY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.32, ALogP 2.15, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2c(O)nc2ccccc12
InChIKey: SDOVTJKAIGXTSU-YYDJUVGSSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 3.03, HBA 7, HBD 1, PSA 76.41, QED 0.41
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cc(F)ccc3Nc3ccccc3)cc2)n1
InChIKey: NVRFIADOENNEKV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.54, ALogP 6.51, HBA 7, HBD 3, PSA 101.06, QED 0.22
Compound (SMILES): O=C(NC1CCN(CCCN2C(=O)COc3ccccc32)CC1)C1CC1
InChIKey: UHUWFGXAYQKWMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.45, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)COC(O3)O2)cc1
InChIKey: NGUSEKDHYWDTPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.39, ALogP 4.36, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-UKRRQHHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 9887 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ncc(-c2ccc(F)cc2)s1
InChIKey: UADPSIDGAKAZOB-LDBVRRDLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.51, ALogP 2.03, HBA 8, HBD 4, PSA 112.27, QED 0.44
Compound (SMILES): Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: LQCIKRNQMUFICQ-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 460.52, ALogP 2.63, HBA 7, HBD 4, PSA 99.38, QED 0.45
Compound (SMILES): CCC(CC)C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: VQEXADMJUBNECC-JSGCOSHPSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 317.44, ALogP 2.16, HBA 5, HBD 3, PSA 91.06, QED 0.76
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](C4CCCC4)[C@@H](O)C3)c[nH]c12
InChIKey: JLVRXMKNZWZPTP-OLZOCXBDSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 301.39, ALogP 1.52, HBA 5, HBD 3, PSA 91.06, QED 0.8
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](CC4CCCCC4)[C@@H](O)C3)c[nH]c12
InChIKey: ILPFWLXPQUHHBC-ZFWWWQNUSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 329.45, ALogP 2.3, HBA 5, HBD 3, PSA 91.06, QED 0.8
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNCc1cn(CCF)nn1
InChIKey: PLNCBERXTZFKGL-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 567, ALogP 4.89, HBA 9, HBD 3, PSA 129.78, QED 0.16
Compound (SMILES): CNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCF
InChIKey: BKVGIHTVFOZUEA-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 471.89, ALogP 4.7, HBA 6, HBD 3, PSA 99.07, QED 0.39
Compound (SMILES): CCOc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: XGNQEJUXRNBYCQ-HRFSGMKKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 555.7, ALogP 3.28, HBA 7, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): O=C(CCCCC1CC(C(=O)NO)=NO1)Nc1ccccc1
InChIKey: HGOLKWFUDSCKQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 305.33, ALogP 1.84, HBA 5, HBD 3, PSA 100.02, QED 0.41
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIKey: SCRSXZZGUOEUBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.56, ALogP 6.73, HBA 8, HBD 2, PSA 97.74, QED 0.25
Compound (SMILES): O=C(NC1CCN(CCCN2C(=O)COc3ccccc32)CC1)C1CCC1
InChIKey: JMDZEJLSQGLSQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.48, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=C(NC1CCN(CCCN2C(=O)COc3ccccc32)CC1)C1CCCC1
InChIKey: GVBRUTKAGONHPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.51, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): C[C@@]12CCN(Cc3ccccc3)[C@@H]1N(Cc1ccccc1)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WWDUYDXEHWHZTJ-BHYZAODMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 41130 nM (pChEMBL 4.389999866485596)
Descriptors: MW 489.62, ALogP 6.81, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)[C@@H]12
InChIKey: IIFRKALDATVOJE-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 377.49, ALogP 3.61, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CNCC(CSc1ccc(C(F)(F)F)cc1)c1c[nH]cn1
InChIKey: MJFULYPEKJAFJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.36, ALogP 3.52, HBA 3, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): CNCC(CSc1ccc(C(C)(C)C)cc1)c1c[nH]cn1
InChIKey: CIHOROYSJCZFIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.48, ALogP 3.8, HBA 3, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](c4ccccc4)[C@@H](O)C3)c[nH]c12
InChIKey: GSOJNQITDWICDY-KGLIPLIRSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.37, ALogP 1.5, HBA 5, HBD 3, PSA 91.06, QED 0.68
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](O)[C@@H](n4ccnn4)C3)c[nH]c12
InChIKey: KFCKLNHKFVUNCF-UWVGGRQHSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 300.33, ALogP -0.45, HBA 8, HBD 3, PSA 121.77, QED 0.6
Compound (SMILES): COc1cc(-c2ccc(C(=O)O)c(O)c2)cc(OC)c1O
InChIKey: FWYJFPNSMSHCLY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase after 30 mins by Lineweaver-Burke double reciprocal plot analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.27, ALogP 2.48, HBA 5, HBD 3, PSA 96.22, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(OC)c(O)c(OC)c2)cc1O
InChIKey: QEFNNKPAJVRSMJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.32, ALogP 2.96, HBA 6, HBD 2, PSA 85.22, QED 0.82
Compound (SMILES): COc1cc(-c2ccc(C(=O)NCc3ccccc3)c(O)c2)cc(OC)c1O
InChIKey: XGHKGNLWTRRFHW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase after 30 mins by Lineweaver-Burke double reciprocal plot analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 379.41, ALogP 3.71, HBA 5, HBD 3, PSA 88.02, QED 0.61
Compound (SMILES): C#CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: DBNKNZTWWHDYFH-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 477.93, ALogP 4.76, HBA 6, HBD 3, PSA 99.07, QED 0.23
Compound (SMILES): Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)cc1C
InChIKey: XCDHVLSPYCOLFS-PIKZIKFNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 539.7, ALogP 3.49, HBA 6, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(N2CCNCC2)nc2ccccc12
InChIKey: BVRIMJHZCNXUKZ-URGPHPNLSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.58, ALogP 3.5, HBA 7, HBD 1, PSA 62.22, QED 0.35
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): CCC(=O)NC1CCN(CCCN2C(=O)CCc3c(F)cccc32)CC1
InChIKey: DLFUGKHAXCDUHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.46, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)SC[C@@H]1CCN(C)[C@H]21
InChIKey: PFKPSOFWIQHOEE-ZANVPECISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 278.38, ALogP 2.5, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: VGVKTKUHIJKMHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.54, ALogP 4.58, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2ccccn2)c2c[nH]cn2)cc1
InChIKey: MLAPUIMOWWEFIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68