lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: LCCNKZPGMKJBKG-NSODJVPESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.41, ALogP 3.01, HBA 5, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): COc1cc2c(cc1CC=C(C)C)C(=O)C[C@H](c1ccc(O)cc1)O2
InChIKey: VOCGSQHKPZSIKB-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain (unknown origin) using fluormone Pan-PPAR green tracer by TR-FRET assay based competitive ligand binding method
Measurement: IC50 = 471.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.4, ALogP 4.62, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1cc2c(nc1CNC13CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC1)OC3)NC(=O)CO2
InChIKey: ZAGJQGKEGYXFQH-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 521.55, ALogP 2.03, HBA 9, HBD 3, PSA 127.6, QED 0.47
Compound (SMILES): CCc1cc2c(nc1CNC13CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC1)OC3)NC(=O)CO2
InChIKey: AYNCIMIRTSWSCP-LADMEODRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 535.58, ALogP 2.29, HBA 9, HBD 3, PSA 127.6, QED 0.44
Compound (SMILES): O=C1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1
InChIKey: HIQCZVJSFRPFDU-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 507.52, ALogP 1.72, HBA 9, HBD 3, PSA 127.6, QED 0.48
Compound (SMILES): CC1COc2cc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)ncc2O1
InChIKey: JFVOIXFTEPJFSS-WOTISWJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 508.55, ALogP 2.55, HBA 9, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): CC1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2O1
InChIKey: ANNCJARORUUTDG-WOTISWJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 508.55, ALogP 2.55, HBA 9, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): N#Cc1c(CNC23CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC2)OC3)ncc2c1OCCO2
InChIKey: KGEFQILOVGDHLC-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 519.53, ALogP 2.04, HBA 10, HBD 2, PSA 131.52, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ncc4c(c3Cl)OCCO4)(CC1)CO2
InChIKey: FEIPQXODOSNTCX-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 528.97, ALogP 2.82, HBA 9, HBD 2, PSA 107.73, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)SCCO4)(CC1)CO2
InChIKey: LNPIRHZFEVVLMC-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 510.59, ALogP 2.88, HBA 9, HBD 2, PSA 98.5, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCS4(=O)=O)(CC1)CO2
InChIKey: XJZUXVITCPZPSL-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 542.59, ALogP 1.56, HBA 10, HBD 2, PSA 132.64, QED 0.49
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)S(=O)(=O)CCO4)(CC1)CO2
InChIKey: BARSDRQMSGDHMO-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 542.59, ALogP 1.56, HBA 10, HBD 2, PSA 132.64, QED 0.49
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)OCCO4)(CC1)CO2
InChIKey: MQFLSQIKSALKQI-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 494.52, ALogP 2.16, HBA 9, HBD 2, PSA 107.73, QED 0.56
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(nn3)OCCO4)(CC1)CO2
InChIKey: ZWGPKBUFEJFNDK-STEQJIOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 495.51, ALogP 1.56, HBA 10, HBD 2, PSA 120.62, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCCO4)(CC1)CO2
InChIKey: YSMDMJDGMZSASZ-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 493.54, ALogP 2.77, HBA 8, HBD 2, PSA 94.84, QED 0.56
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cc3F)OCCO4)(CC1)CO2
InChIKey: WZPHABLDFJPQRP-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 511.53, ALogP 2.91, HBA 8, HBD 2, PSA 94.84, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cc3Cl)OCCO4)(CC1)CO2
InChIKey: VWMYFTURQNFNQO-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 527.98, ALogP 3.42, HBA 8, HBD 2, PSA 94.84, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3Cl)OCCO4)(CC1)CO2
InChIKey: POUMCORFTFFNKU-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 527.98, ALogP 3.42, HBA 8, HBD 2, PSA 94.84, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc(Cl)c4c(c3Cl)OCCO4)(CC1)CO2
InChIKey: NRYIJYCROVNGBI-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 562.43, ALogP 4.08, HBA 8, HBD 2, PSA 94.84, QED 0.48
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC
InChIKey: JONPTLGCLPUHKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to human CLK2
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.46, ALogP 3.22, HBA 8, HBD 0, PSA 65.94, QED 0.67
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)ccc1N
InChIKey: AAUCXXCMBFZYRT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system by ATP-site competition binding assay based KinomeScan assay relative to control
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 342.42, ALogP 2.79, HBA 7, HBD 1, PSA 73.5, QED 0.74
Compound (SMILES): COc1ccc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)cc1OC
InChIKey: RWENLZLFKSNOTC-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 385.49, ALogP 3.99, HBA 7, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)cc(OC)c1O.[I-]
InChIKey: NIVFHYOIPYEGNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.38, ALogP 3.56, HBA 3, HBD 1, PSA 42.57, QED 0.75
Compound (SMILES): C[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-]
InChIKey: XNUAJFVISQUCFX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.33, ALogP 3.45, HBA 3, HBD 1, PSA 67.25, QED 0.46
Compound (SMILES): C[n+]1c(/C=C/c2ccccc2)ccc2ccccc21.[I-]
InChIKey: KOTXDCBFMQPCNA-BNSHTTSQSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1F.[I-]
InChIKey: TZSICGDZPWHUKF-HCUGZAAXSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 294.35, ALogP 3.98, HBA 1, HBD 0, PSA 13.11, QED 0.67
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)cc(OC)c1OC.[I-]
InChIKey: UPSRLILKTPIRSI-LBEJWNQZSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.41, ALogP 3.86, HBA 3, HBD 0, PSA 31.57, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1N1CCOCC1.[I-]
InChIKey: QNHHRZFBOWOGEJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.47, ALogP 3.68, HBA 3, HBD 0, PSA 25.58, QED 0.66
Compound (SMILES): C[n+]1c(/C=C/c2ccc(N3CCOCC3)cc2)ccc2ccccc21.[I-]
InChIKey: QLWRSXMEZDAQJG-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.44, ALogP 3.67, HBA 2, HBD 0, PSA 16.35, QED 0.68
Compound (SMILES): C[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21.[I-]
InChIKey: WJMLPGFICNNADA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 285.37, ALogP 4.32, HBA 0, HBD 1, PSA 19.67, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3C)ccc21.[I-]
InChIKey: KUOSYJBXEHCTBM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.48, ALogP 5.96, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4n3)ccc21
InChIKey: BRPOFDDDQIAMHZ-SDNWHVSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.45, ALogP 6.53, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCO4)(CC1)CO2
InChIKey: GVFIIRJDONZERI-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 493.54, ALogP 2.2, HBA 9, HBD 3, PSA 110.53, QED 0.5
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCN4)(CC1)CO2
InChIKey: AXSUKQYWLBAKTH-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 492.56, ALogP 2.23, HBA 9, HBD 4, PSA 113.33, QED 0.43
Compound (SMILES): CN1CCOc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc21
InChIKey: PZHIKTHSEKCXFA-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 507.57, ALogP 2.22, HBA 9, HBD 2, PSA 101.74, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCO4)(CC1)CO2
InChIKey: WXMCXUHLEPLDMU-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 479.51, ALogP 2.73, HBA 8, HBD 2, PSA 94.84, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1
InChIKey: KJXMFUFGGQJXRP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production incubated for 30 mins followed by stimulation with 5 uM ionomycin for 30 mins by enzyme immunoassay method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.41, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(CNC(=O)c3cnc(-c4ccccn4)nc3)cc2)no1
InChIKey: DVKUIAJDBLWGMN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production incubated for 30 mins followed by stimulation with 5 uM ionomycin for 30 mins by enzyme immunoassay method
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 416.44, ALogP 2.75, HBA 8, HBD 2, PSA 126.92, QED 0.49
Compound (SMILES): CN(C)CCCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: QVBOWRMZONBBIK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.41, ALogP 3.51, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CN(C)CCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: PQZUAOABAJEGLH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production incubated for 30 mins followed by stimulation with 5 uM ionomycin for 30 mins by enzyme immunoassay method
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.39, ALogP 3.12, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): COCCCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1
InChIKey: BPSPJIVDNLKGAJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 300.32, ALogP 1.98, HBA 5, HBD 2, PSA 93.04, QED 0.68
Compound (SMILES): O=C(CCc1cccnc1)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: FOFMFZYJDJWDDZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 342.4, ALogP 4.2, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: RENMRMRFFSOHQW-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 265.32, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1CC[C@@H](C(=O)Nc2cncc(-c3cccc4[nH]ccc34)c2)N1
InChIKey: MLQBADXWISFJMH-INIZCTEOSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 320.35, ALogP 2.45, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): O=C(Cn1cnnn1)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: VKQICAZNEJYGIA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 319.33, ALogP 1.86, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): O=C(CCN1CCCCC1)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: XKGJICHRFWKKPF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.45, ALogP 4.04, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): Cn1cncc1CC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: DEWPKMJIGINBLO-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.38, ALogP 3.14, HBA 4, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Oc2ccccc2)nc1
InChIKey: REUYZXSZARPXHX-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.38, ALogP 3.63, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(N2CCCCC2)nc1
InChIKey: RDABQOSUECGDJJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 370.42, ALogP 2.83, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(N2CCCC2)nc1
InChIKey: MEQIQNMGHAKIRF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.39, ALogP 2.44, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(N2CCOCC2)nc1
InChIKey: XUBULEBZIIMPFC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 372.39, ALogP 1.67, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): O=C1CN(c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)CCN1
InChIKey: UQDSRIDQXXEUCF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.39, ALogP 0.77, HBA 5, HBD 2, PSA 77.57, QED 0.8
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cc[nH]c(=O)c2)nc1
InChIKey: RXIYNWQDPWQCGB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.37, ALogP 2.19, HBA 4, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(=O)[nH]2)nc1
InChIKey: LPNANDGJENVCFD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.37, ALogP 2.19, HBA 4, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): CC(=O)/N=C/Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](NC(C)=O)O2
InChIKey: JBYURLHMCDUEHS-WQWGZZJKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 15 mins followed by addition of heme and fluorometric substrate and further incubated for 15 mins in presence of arachidonic acid by fluorescence based assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 384.39, ALogP 2.23, HBA 6, HBD 3, PSA 117.45, QED 0.55
Compound (SMILES): CCn1c(=O)cc(N[C@H]2CC[C@H](C(=O)NC)CC2)c2cc(-c3cncs3)ccc21
InChIKey: HRPDLIRHUMUQDQ-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 410.54, ALogP 3.86, HBA 6, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): O=c1cc(NC2CCOCC2)c2cc(-c3cncs3)ccc2[nH]1
InChIKey: CSWOETBECUDEEP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.41, ALogP 3.24, HBA 5, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(NC3CCOCC3)cc(=O)[nH]c12
InChIKey: QACJQHGIQZKMAR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 341.44, ALogP 3.55, HBA 5, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cn1c(=O)cc(NC2CCOCC2)c2cc(-c3cncs3)ccc21
InChIKey: YBWVXXAXRAVRND-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.44, ALogP 3.25, HBA 6, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(NC3CCOCC3)cc(=O)n(C)c12
InChIKey: VTRMEFAHIDGTBJ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.46, ALogP 3.56, HBA 6, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)[nH]c3ccc(-c4cncs4)cc23)CC1
InChIKey: HJCHDZGEJHNQGD-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 399.52, ALogP 4.04, HBA 6, HBD 2, PSA 76.24, QED 0.59
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: QGWDWRRZTVUVKB-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 413.54, ALogP 4.35, HBA 6, HBD 2, PSA 76.24, QED 0.56
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: VJQALSOBHVEJQM-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 413.54, ALogP 4.05, HBA 7, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: OQXFWZCVLGUTPB-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.57, ALogP 4.36, HBA 7, HBD 1, PSA 65.38, QED 0.57
Compound (SMILES): CCn1c(=O)cc(N[C@H]2CC[C@H](OCCOC)CC2)c2cc(-c3cncs3)ccc21
InChIKey: VOHWAEFKDIHGLY-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 427.57, ALogP 4.53, HBA 7, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: ADFAWIIDRUZFJT-SHTZXODSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 369.49, ALogP 4.33, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: HGZNNZYWRLBABG-SHTZXODSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 369.49, ALogP 4.03, HBA 6, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: HJBLPDHCMRUFHW-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 383.52, ALogP 4.34, HBA 6, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cn1c(=O)cc(N[C@H]2CC[C@H](O)CC2)c2cc(-c3cncs3)ccc21
InChIKey: KEKZQVPNLJQCJI-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 355.46, ALogP 3.38, HBA 6, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cn1c(=O)cc(N)c2cc(-c3cncs3)ccc21
InChIKey: ZSSLQHTYYXEMJM-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 257.32, ALogP 2.24, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LVKIZZWITJCZAO-BJHJDKERSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 > 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.44, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LVKIZZWITJCZAO-AULYBMBSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.44, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): CS(=O)(=O)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: AEIHHQCRNRWFDR-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 388.52, ALogP 3.52, HBA 7, HBD 1, PSA 84.84, QED 0.74
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LPXYMTVRTJZZMF-IYBDPMFKSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.52, ALogP 4.1, HBA 6, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncs4)cc23)CC1
InChIKey: LPXYMTVRTJZZMF-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.52, ALogP 4.1, HBA 6, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): CCNc1ncnc2ccc(-c3cncs3)cc12
InChIKey: AMCACEZHPHGRQX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 256.33, ALogP 3.19, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CC(C)Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: ONOQEENCEVCQAR-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.36, ALogP 3.57, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)(C)Nc1ncnc2ccc(-c3cncs3)cc12
InChIKey: MTRMZJHBKHXWEO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 284.39, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): OCCNc1ncnc2ccc(-c3cncs3)cc12
InChIKey: WAIGMRDWHSXRKD-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 272.33, ALogP 2.16, HBA 6, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): COCCNc1ncnc2ccc(-c3cncs3)cc12
InChIKey: PHDMDAUUJRPHQA-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 286.36, ALogP 2.81, HBA 6, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): COc1cc(-c2cncs2)cc2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: LFBXDZBYLPPAHI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.84, ALogP 5.3, HBA 6, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): COc1cc(-c2cncs2)cc2c(Nc3ccc(C(N)=O)cc3)ncnc12
InChIKey: LOJCSTRHSDHULY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.43, ALogP 3.6, HBA 7, HBD 2, PSA 103.02, QED 0.55
Compound (SMILES): Fc1ccc(Nc2ncnc3c(C(F)(F)F)cc(-c4cncs4)cc23)cc1Cl
InChIKey: OAYVTXJSLVPLQP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 424.81, ALogP 6.31, HBA 5, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3c(C(F)(F)F)cc(-c4cncs4)cc23)cc1
InChIKey: DMHJHSKVAFHFOT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.4, ALogP 4.61, HBA 6, HBD 2, PSA 93.79, QED 0.51
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: BIFSNDSAGPUPAP-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.84, ALogP 5.6, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cc(-c2cncs2)cc2c(Nc3ccc(F)c(Cl)c3)nc(O)nc12
InChIKey: MQZXDPKDXSHACX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.84, ALogP 5.3, HBA 6, HBD 2, PSA 70.93, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@H](Nc2nc(O)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: XPEBLJSPHXLWGT-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.48, ALogP 4.14, HBA 7, HBD 2, PSA 80.16, QED 0.72
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2nc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: SOJGGKJWRAVHNW-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.53, ALogP 3.44, HBA 8, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CO[C@H]1CC[C@H](Nc2nc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: KYZOKRJDUREGKD-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.48, ALogP 3.43, HBA 7, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2nc(C)nc3c(C(F)(F)F)cc(-c4cncs4)cc23)CC1
InChIKey: QADCFCAKUGGZJW-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.5, ALogP 4.8, HBA 6, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2nc(C(F)(F)F)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: AEOVRVHUZLTCMU-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.5, ALogP 4.8, HBA 6, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2nc(C)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: XQJZHWDHSXMPFF-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.53, ALogP 4.09, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)[nH]c3ccc(-c4cncs4)cc23)CC1
InChIKey: FIQSZTRGRSNAMH-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 382.49, ALogP 3.37, HBA 5, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: BVXZLOGAKHSZND-CTYIDZIISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 < 0.18 nM (pChEMBL 9.744999885559082)
Descriptors: MW 396.52, ALogP 3.68, HBA 5, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIKey: DLBNZKGJZYSGJF-CTYIDZIISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.52, ALogP 3.38, HBA 6, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: DOPAYNPSNQQSRM-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 410.54, ALogP 3.69, HBA 6, HBD 2, PSA 76.02, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ccnc3ccc(-c4cncs4)cc23)cc1Cl
InChIKey: PJJIVROEUNEVOG-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 355.83, ALogP 5.89, HBA 4, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: QTPNZZJIUZTFRK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 304.38, ALogP 4.5, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1Cl
InChIKey: QMUKXFROXCOBER-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.81, ALogP 5.29, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): Clc1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
InChIKey: NMBAKNSXUASOOK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.82, ALogP 5.15, HBA 5, HBD 1, PSA 50.7, QED 0.56