lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21
InChIKey: SCHKZZSVELPJKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5HT4e receptor expressed in African green monkey COS7 cells assessed as cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.51, ALogP 2.96, HBA 6, HBD 2, PSA 74.57, QED 0.76
Compound (SMILES): Cc1c2[nH]c(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)[nH]c12
InChIKey: ZQWZDAGMSVUJGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.25, ALogP 1.07, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-LKTVYLICSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1
InChIKey: VDUUABBYYOPFAW-WMMMYUQOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 616.71, ALogP 6.39, HBA 5, HBD 1, PSA 86.1, QED 0.34
Compound (SMILES): Cn1c(=O)ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: FVXNWIVUIWQBNB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.4, ALogP 1.72, HBA 5, HBD 3, PSA 100.43, QED 0.39
Compound (SMILES): CN1C(=O)CC(C)(C)c2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: KSXJIIICYHHPTD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 2.52, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc2n1
InChIKey: VVZXDYPDBYYVAY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.4, ALogP 2.43, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3cccc(/C=C/C(=O)NO)c3)cc21
InChIKey: ROVKUEFHZPOYAM-RMKNXTFCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.44, ALogP 2.75, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc21
InChIKey: FLMAGDPBVLRRSK-JXMROGBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.44, ALogP 2.76, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-KTRQRASZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-SHTZXODSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-ONWOKCAKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-GASCZTMLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccncc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: XFXJPZKDEQAKJU-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 943.54, ALogP 7.43, HBA 12, HBD 2, PSA 141.25, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3cccnc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: YJBUMWXBEUBVLP-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 943.54, ALogP 7.43, HBA 12, HBD 2, PSA 141.25, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3cn[nH]c3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: RRZRJIAHGVJOKI-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 932.51, ALogP 6.76, HBA 12, HBD 3, PSA 157.04, QED 0.09
Compound (SMILES): Cn1ncc(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1-c1ccc(Cl)cc1
InChIKey: XYNRUNSGWAVPCB-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 946.54, ALogP 6.77, HBA 13, HBD 2, PSA 146.18, QED 0.1
Compound (SMILES): CN(C)C(=O)COc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: WKNCTFZEGFHUTO-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1043.65
Compound (SMILES): CN(C)C(=O)COc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1
InChIKey: ONDNDJQWWHYUCX-LDLOPFEMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1043.65
Compound (SMILES): CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: MKQKNARFMQHEQE-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1029.67
Compound (SMILES): CN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1
InChIKey: RIYGZTVWQQZXPA-RRHRGVEJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1029.67
Compound (SMILES): CS(=O)(=O)SCCCN
InChIKey: VNSAROOCJXPTPB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Covalent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubated with enzyme for 0.5 to 30 mins followed by substrate addition by FRET assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 169.27, ALogP 0.03, HBA 4, HBD 1, PSA 60.16, QED 0.48
Compound (SMILES): ONCC12CC3CC(CC(C3)C1)C2
InChIKey: YDLXBNKWSSFETC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as reduction in benzoquinone-mediated BoNT/A inactivation by SNAPtide FRET based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 181.28, ALogP 2.18, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCCCC1
InChIKey: CDVVFLSSNUTIPQ-AEHZEFANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 489.79, ALogP 7.15, HBA 4, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCN1CCOCC1
InChIKey: GUTXOGKEXFVKRK-PETUGJSASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.65, ALogP 4.44, HBA 5, HBD 1, PSA 59, QED 0.43
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCN1CCOCC1
InChIKey: BCZLTPBZTYYAHJ-HZMCFHPPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.68, ALogP 4.83, HBA 5, HBD 1, PSA 59, QED 0.29
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCOCC1
InChIKey: UFWGYDLSUPDOLS-JCUKEYOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.7, ALogP 5.22, HBA 5, HBD 1, PSA 59, QED 0.26
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCN1CCOCC1
InChIKey: CSPKTLAJYMQZEM-UEQJIGKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.73, ALogP 5.61, HBA 5, HBD 1, PSA 59, QED 0.22
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCOCC1
InChIKey: FOJCSWWFCQQLBD-WJLKJTLYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.76, ALogP 6, HBA 5, HBD 1, PSA 59, QED 0.19
Compound (SMILES): Cc1nonc1S(N)(=O)=O
InChIKey: SJYVSPQYJBVECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 163.16, ALogP -0.97, HBA 5, HBD 1, PSA 99.08, QED 0.57
Compound (SMILES): Cc1c(S(N)(=O)=O)no[n+]1[O-]
InChIKey: QFUDMAHTWPGCDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 179.16, ALogP -1.74, HBA 5, HBD 1, PSA 113.13, QED 0.51
Compound (SMILES): Cc1no[n+]([O-])c1S(N)(=O)=O
InChIKey: NYXFKRDRVWEXFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 179.16, ALogP -1.74, HBA 5, HBD 1, PSA 113.13, QED 0.51
Compound (SMILES): NS(=O)(=O)c1nonc1-c1ccccc1
InChIKey: ZBVATTVEKLEURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 225.23, ALogP 0.38, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): COc1nonc1S(N)(=O)=O
InChIKey: KVUCACYAZQBTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 179.16, ALogP -1.27, HBA 6, HBD 1, PSA 108.31, QED 0.61
Compound (SMILES): CCOc1nonc1S(N)(=O)=O
InChIKey: SYHZYRDSLPOTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 193.18, ALogP -0.88, HBA 6, HBD 1, PSA 108.31, QED 0.67
Compound (SMILES): CCCCOc1nonc1S(N)(=O)=O
InChIKey: FCGZWZOTHKOVAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 221.24, ALogP -0.1, HBA 6, HBD 1, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)COc1nonc1S(N)(=O)=O
InChIKey: GLNUFSBRORPWIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 221.24, ALogP -0.25, HBA 6, HBD 1, PSA 108.31, QED 0.75
Compound (SMILES): NS(=O)(=O)c1nonc1OCc1ccccc1
InChIKey: HBSBLAQABJHSOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 255.25, ALogP 0.3, HBA 6, HBD 1, PSA 108.31, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nonc1Oc1ccccc1
InChIKey: CNCPNXZBKJJINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 241.23, ALogP 0.51, HBA 6, HBD 1, PSA 108.31, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2-c2ccccc2)cc1
InChIKey: OTJYOPHLHVBKRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2no[n+]([O-])c2-c2ccccc2)cc1
InChIKey: ULRHXPKIQAANGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 317.33, ALogP 1.29, HBA 5, HBD 1, PSA 113.13, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)no[n+]2[O-])cc1
InChIKey: OESGKJAMAHOQIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.33, ALogP 1.29, HBA 5, HBD 1, PSA 113.13, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2[N+](=O)[O-])cc1
InChIKey: SSUBLXLGINXLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 270.23, ALogP 0.29, HBA 7, HBD 1, PSA 142.22, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c([N+](=O)[O-])no[n+]2[O-])cc1
InChIKey: VQSKEVVELMHEFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 286.23, ALogP -0.47, HBA 7, HBD 1, PSA 156.27, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2Oc2ccccc2)cc1
InChIKey: OILMPUOTXUVFBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 317.33, ALogP 2.18, HBA 6, HBD 1, PSA 108.31, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(Oc3ccccc3)no[n+]2[O-])cc1
InChIKey: UPQVDZZNSGCDKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 333.32, ALogP 1.41, HBA 6, HBD 1, PSA 122.36, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2Sc2ccccc2)cc1
InChIKey: DSYZBGFLFGCSPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 333.39, ALogP 2.54, HBA 6, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(Sc3ccccc3)no[n+]2[O-])cc1
InChIKey: WVLUKWNADJODEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 349.39, ALogP 1.77, HBA 6, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2S(=O)(=O)c2ccccc2)cc1
InChIKey: UGVFRPLLRGBIPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.39, ALogP 1.22, HBA 7, HBD 1, PSA 133.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(S(=O)(=O)c3ccccc3)no[n+]2[O-])cc1
InChIKey: SORVBQVNXDELSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.39, ALogP 0.46, HBA 7, HBD 1, PSA 147.27, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2nonc2-c2ccccc2)cc1
InChIKey: NKUMSFFJZJCAGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 331.35, ALogP 1.96, HBA 6, HBD 1, PSA 108.31, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1
InChIKey: POIIADIQKMFKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.35, ALogP 1.2, HBA 6, HBD 1, PSA 122.36, QED 0.69
Compound (SMILES): NC(=O)c1nonc1COc1ccc(S(N)(=O)=O)cc1
InChIKey: QEXXCMBIKAKLES-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 298.28, ALogP -0.61, HBA 7, HBD 2, PSA 151.4, QED 0.75
Compound (SMILES): NC(=O)c1c(COc2ccc(S(N)(=O)=O)cc2)no[n+]1[O-]
InChIKey: RYDQQXUVUQDAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 314.28, ALogP -1.37, HBA 7, HBD 2, PSA 165.45, QED 0.64
Compound (SMILES): N#Cc1nonc1COc1ccc(S(N)(=O)=O)cc1
InChIKey: TUHOTONPNUYOFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.26, ALogP 0.17, HBA 7, HBD 1, PSA 132.1, QED 0.84
Compound (SMILES): N#Cc1c(COc2ccc(S(N)(=O)=O)cc2)no[n+]1[O-]
InChIKey: ZHXIUKULZJUEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 296.26, ALogP -0.59, HBA 7, HBD 1, PSA 146.15, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: MWXLURJNASFGGM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 677.71, ALogP 7.13, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3ccccc23)cc1
InChIKey: AIVQANJIFCWFLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 17010 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.43, ALogP 4.36, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1
InChIKey: IFYRDAMGDDMFTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 19020 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.43, ALogP 4.36, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1
InChIKey: HKVZBYBONFUCGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 41520 nM (pChEMBL 4.380000114440918)
Descriptors: MW 427.4, ALogP 2.97, HBA 6, HBD 1, PSA 94.22, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCO3)cc1
InChIKey: RCCBZHCGCLJHRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.38, ALogP 2.93, HBA 6, HBD 1, PSA 94.22, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCCO3)cc1
InChIKey: DKWKAXBUKHRRGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 34530 nM (pChEMBL 4.460000038146973)
Descriptors: MW 427.4, ALogP 2.97, HBA 6, HBD 1, PSA 94.22, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCO3)cc1
InChIKey: LCFBUUQCWVWOHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 413.38, ALogP 2.93, HBA 6, HBD 1, PSA 94.22, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3ccccc23)cc1
InChIKey: RRRXFUYNAICAAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.44, ALogP 5.11, HBA 4, HBD 0, PSA 49.74, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1
InChIKey: ZPPWPZZIZWEACX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 38690 nM (pChEMBL 4.409999847412109)
Descriptors: MW 418.44, ALogP 5.11, HBA 4, HBD 0, PSA 49.74, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1
InChIKey: HMHXVDCLXRSDCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 64910 nM (pChEMBL 4.190000057220459)
Descriptors: MW 426.42, ALogP 3.73, HBA 6, HBD 0, PSA 68.2, QED 0.75
Compound (SMILES): Nc1nccc(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)c1Cl
InChIKey: GCCALMYGQWFOJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.87, ALogP 4.47, HBA 6, HBD 2, PSA 99.24, QED 0.42
Compound (SMILES): CN1C(=O)CCC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: JBGKHCNRZGXEKG-AKQDLLBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 368.43, ALogP 1.29, HBA 5, HBD 2, PSA 73.24, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(CCC(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: BKWSYTVAXNIJBM-BQRPEJFJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.53, ALogP 2.86, HBA 5, HBD 2, PSA 73.24, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: FFVKKZXZJVBOHH-KRYZLBBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.49, ALogP 0.9, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: FFVKKZXZJVBOHH-WYHDPUJHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.49, ALogP 0.9, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: TWHOEFFOOYPJNA-FZYDWYOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 488.58, ALogP 2.47, HBA 6, HBD 3, PSA 93.47, QED 0.61
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: TWHOEFFOOYPJNA-XXNKRNNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 488.58, ALogP 2.47, HBA 6, HBD 3, PSA 93.47, QED 0.61
Compound (SMILES): C[C@@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIKey: FZPQMESFNIKSCV-XFMOIGNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 498.62, ALogP 3.89, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): C[C@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIKey: FZPQMESFNIKSCV-GDHJXVEASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.62, ALogP 3.89, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): O=C1[C@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: WWJMVAVKLZNBNB-ILEQVIIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 528.65, ALogP 3.25, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): O=C1[C@@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: WWJMVAVKLZNBNB-FAMAGXMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 528.65, ALogP 3.25, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: GTAWNDHRLYTFLJ-UJLGHMMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 484.6, ALogP 3.64, HBA 5, HBD 2, PSA 73.24, QED 0.69
Compound (SMILES): O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1CC1CCCCC1
InChIKey: PORHWQUNKOJZAB-UJLGHMMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 490.64, ALogP 4.02, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: QKYKUTTWIHRLFI-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V599E mutant (unknown origin)
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 545.95, ALogP 5.36, HBA 7, HBD 4, PSA 116.99, QED 0.24
Compound (SMILES): C(=C/c1ccccc1)\C(=N/Nc1ccccc1)c1ccccc1
InChIKey: MPGPJPXYUJRNIY-ASMFZGAFSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 298.39, ALogP 5.22, HBA 2, HBD 1, PSA 24.39, QED 0.51
Compound (SMILES): Clc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: FJYFKCCBDUBEFH-BYGMZDCSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.83, ALogP 5.87, HBA 2, HBD 1, PSA 24.39, QED 0.46
Compound (SMILES): Brc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: YHPOQDYSTWATGS-BYGMZDCSSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2658 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.29, ALogP 5.98, HBA 2, HBD 1, PSA 24.39, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: CCSIQKBWEKKIHA-HRGKZCHQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 343.39, ALogP 5.12, HBA 4, HBD 1, PSA 67.53, QED 0.38
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)O)C(=O)O
InChIKey: MLRGCGNFNGQLCC-SVEDWGEGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1342.4
Compound (SMILES): Fc1ccccc1OC(CC1CNC1)c1ccc(Cl)c(Cl)c1
InChIKey: JFZWFXQVYNCLJA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Clc1ccc(C(CC2CNC2)Oc2ccccc2)cc1Cl
InChIKey: KYHMFLOOKCBLDX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): C[C@@]1(C[N+](C)(C)C)COCCO1.[I-]
InChIKey: WEEMBFSDDKDUDM-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-]
InChIKey: NYVTVOQPSVCFEJ-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCCO1.[I-]
InChIKey: IESOTRJGGBRBNI-DDWIOCJRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 160.24, ALogP 0.11, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2O)cc1
InChIKey: PYUSNPIGLSRDMY-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.18, ALogP 4.36, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: GTYAXENHVWQUET-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 256.73, ALogP 4.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccncc2)cc1
InChIKey: RNWXYIRPOODILF-HXUWFJFHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.86, ALogP 4.74, HBA 4, HBD 1, PSA 65.79, QED 0.7
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccco2)cc1
InChIKey: WNTQDUCVTGWJKH-GOSISDBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 380.83, ALogP 4.94, HBA 4, HBD 1, PSA 66.04, QED 0.7
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4ccc(O)c(O)c4)SC3=S)cc2)cc1
InChIKey: NDEWWTFWHOMPMV-XKZIYDEJSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.58, ALogP 5.04, HBA 7, HBD 3, PSA 99.1, QED 0.25
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZFXMQLUPFQGBOL-MTJSOVHGSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513, ALogP 5.38, HBA 7, HBD 3, PSA 99.1, QED 0.23
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4cccc(O)c4O)SC3=S)cc2)cc1
InChIKey: BXEYEGVRESMXSL-BKUYFWCQSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 5.04, HBA 7, HBD 3, PSA 99.1, QED 0.25
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2cccc(O)c2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: DHOBLLZJXRUGFB-NDENLUEZSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513, ALogP 5.38, HBA 7, HBD 3, PSA 99.1, QED 0.23
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: KVSFSWTXQXDIMM-NHDPSOOVSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513, ALogP 5.38, HBA 7, HBD 3, PSA 99.1, QED 0.3
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)NO
InChIKey: OCWLWNNESIGNST-WTKPLQERSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in presence of 0.01% Triton X100
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.36, ALogP 0.8, HBA 7, HBD 4, PSA 110.1, QED 0.21
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cccc(Cn2cc(C(=O)O)c(=O)c3cc(I)ccc32)c1
InChIKey: SAZMPEZPJXSHPU-JMIUGGIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B (unknown origin) using pNPP as substrate by Lineweaver-Burk plot
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 547.3, ALogP 3.54, HBA 7, HBD 2, PSA 122.9, QED 0.15
Compound (SMILES): Cc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: VFQQXYGTIDGKAW-KOARNGDQSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.42, ALogP 5.52, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: HLBCOMZIQMJHOC-MVDRMJQMSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.42, ALogP 5.22, HBA 3, HBD 1, PSA 33.62, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: OISCBHHURZLAMT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5
Compound (SMILES): Brc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: MOVSWXFSYWOBDU-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3158 nM (pChEMBL 5.5)
Descriptors: MW 377.29, ALogP 5.8, HBA 2, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: HVJANKODBPSMRO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 309.33, ALogP 3.29, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: RXULPLUJSOLALC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 38090 nM (pChEMBL 4.420000076293945)
Descriptors: MW 256.74, ALogP 3.78, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): Brc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: WKFDONFQSHBPJL-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5376 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.19, ALogP 3.89, HBA 2, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: XMRZVIWVCOLQOA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 267.29, ALogP 3.03, HBA 4, HBD 1, PSA 67.53, QED 0.69
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: ACTGVSCLEPJUOA-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9804 nM (pChEMBL 5.010000228881836)
Descriptors: MW 252.32, ALogP 3.13, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: JLUOYYKTIZVFDY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 330.82, ALogP 5.86, HBA 2, HBD 0, PSA 17.82, QED 0.46