lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XDSROBYJXCIUIC-WRGPKPCWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 4040.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)C(CCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: BJZYXUKLPMRGGH-IHJPEHCYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 4026.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: ZUXFPRXJKMTJBL-MAEYSYETSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.174 nM (pChEMBL 9.760000228881836)
Descriptors: MW 4053.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XJUAALLCFLCXOY-CRMKUFRLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 4125.97
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BCAVQHJGLXITPN-HMILKZLESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 4036.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VVHJIAHVQAXXRH-UYJCGHJYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 4051.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: YTMOJRFDMQVJGK-UYJCGHJYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 4050.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SYGMFDWVXIFOBU-CVHNOKNFSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 4122.95
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: GVRGDWHECZKHIP-CINJXCJGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 4054.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: PFWOJTLVNOZSGQ-RIMJLNMDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 3.763 nM (pChEMBL 8.420000076293945)
Descriptors: MW 4012.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: IUXTUGDAYSHYDJ-UYSYBMGHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 4443.16
Compound (SMILES): CCCOc1c(OC)cc2c3c1-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: WMUMDPMAVBGKFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor (unknown origin)
Measurement: Ki = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.54, ALogP 5.55, HBA 5, HBD 0, PSA 40.16, QED 0.52
Compound (SMILES): CCCCOc1c(OC)cc2c3c1-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: KZDZYBKXTRADGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin)
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 0, PSA 40.16, QED 0.43
Compound (SMILES): CCCCCCOc1c(OC)cc2c3c1-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: FESBEMCDUCWSRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin)
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 485.62, ALogP 6.72, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: CYJCXWNNMRXTFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR125743 from 5HT1B receptor (unknown origin)
Measurement: Ki = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 455.55, ALogP 5.55, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: PFRJZRVFRYEUFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin)
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.53, ALogP 5.33, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COc1cc2c3c(c1O)-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: GCHJSHYKQQLMEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin)
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 401.46, ALogP 4.47, HBA 5, HBD 1, PSA 51.16, QED 0.69
Compound (SMILES): CCN1CC(c2ccccc2)c2cc(OC)c(OC)c3c2C1Cc1cc2c(cc1-3)OCO2
InChIKey: IKCBNRBKMJGBBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin)
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 0, PSA 40.16, QED 0.57
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(CC1CC1)CC2c1ccccc1)OCO4
InChIKey: OOEBRLFRLPWAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin)
Measurement: Ki = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 455.55, ALogP 5.55, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): CC1(C)C=Cc2c(cc3occc(=O)c3c2O)O1
InChIKey: MMGLCBWVIVENBV-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): O=C1c2c(cc(O)c(O)c2O)O[C@H](c2ccc(O)cc2)[C@H]1O
InChIKey: SPLXVVIJECEDFW-LSDHHAIUSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)(O)CCc1c(O)cc(O)c2c1O[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O
InChIKey: YRFONVUVHGLFMJ-OAQYLSRUSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 440.49, ALogP 4.4, HBA 7, HBD 4, PSA 116.45, QED 0.56
Compound (SMILES): CC(C)=CCc1c(O)c(Cc2ccc(O)cc2)c(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: IXWIHCRZHCXORX-QHCPKHFHSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 446.5, ALogP 5.32, HBA 6, HBD 4, PSA 107.22, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3ccccc23)c(OC)c1
InChIKey: RTAPFZXOLWMKAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 593.89 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.49, ALogP 2.5, HBA 8, HBD 2, PSA 82.98, QED 0.62
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3ccccc3n2)CC1
InChIKey: NQWNBJBXJZFGNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 120.13 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.43, ALogP 2.63, HBA 6, HBD 2, PSA 64.52, QED 0.72
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIKey: GJEDYNSZFXRQPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 109.17 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.88, ALogP 3.14, HBA 6, HBD 2, PSA 64.52, QED 0.71
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(Br)cc3)c3ccccc3n2)CC1
InChIKey: FVURRBVVEFEGAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 92.05 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.33, ALogP 3.25, HBA 6, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccc(I)cc3)c3ccccc3n2)CC1
InChIKey: BDZPGNMJAAIABA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 383.02 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.33, ALogP 3.09, HBA 6, HBD 2, PSA 64.52, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3ccccc23)cc1
InChIKey: FDQGCIPDLYKCFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 1359.45 nM (pChEMBL 5.869999885559082)
Descriptors: MW 379.46, ALogP 2.5, HBA 7, HBD 2, PSA 73.75, QED 0.68
Compound (SMILES): COc1ccccc1Nc1nc(N2CCN(CCO)CC2)nc2ccccc12
InChIKey: RBEVURBSYXLDAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 145.64 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.46, ALogP 2.5, HBA 7, HBD 2, PSA 73.75, QED 0.68
Compound (SMILES): CC(C)c1ccc(Nc2nc(N3CCN(CCO)CC3)nc3ccccc23)cc1
InChIKey: MRPSJMYYRAZZKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 149.11 nM (pChEMBL 6.829999923706055)
Descriptors: MW 391.52, ALogP 3.61, HBA 6, HBD 2, PSA 64.52, QED 0.67
Compound (SMILES): OCCN1CCN(c2nc(Nc3ccccc3F)c3ccccc3n2)CC1
InChIKey: ZXDTVKUJALXHQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 65.78 nM (pChEMBL 7.179999828338623)
Descriptors: MW 367.43, ALogP 2.63, HBA 6, HBD 2, PSA 64.52, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3ccccc23)c(C)c1
InChIKey: VSQWIEBRBIULSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 267.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.49, ALogP 3.1, HBA 6, HBD 2, PSA 64.52, QED 0.71
Compound (SMILES): OCCN1CCN(c2nc(Nc3cccc(O)c3)c3ccccc3n2)CC1
InChIKey: VREKGJXMPYIDLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 83.38 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.44, ALogP 2.19, HBA 7, HBD 3, PSA 84.75, QED 0.64
Compound (SMILES): OCCN1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIKey: HYNFLQHZQUETAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 519.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 363.47, ALogP 2.36, HBA 6, HBD 2, PSA 64.52, QED 0.7
Compound (SMILES): COc1ccccc1Nc1nc(N2CCNCC2)nc2ccccc12
InChIKey: CXEHMADGEZJANZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 45.77 nM (pChEMBL 7.340000152587891)
Descriptors: MW 335.41, ALogP 2.79, HBA 6, HBD 2, PSA 62.31, QED 0.76
Compound (SMILES): Fc1ccccc1Nc1nc(N2CCNCC2)nc2ccccc12
InChIKey: RUFUASLXIKBFNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 69.99 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.38, ALogP 2.92, HBA 5, HBD 2, PSA 53.08, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nc(N3CCNCC3)nc3ccccc23)cc1
InChIKey: BULIRMIXOHACFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 14.04 nM (pChEMBL 7.849999904632568)
Descriptors: MW 339.83, ALogP 3.44, HBA 5, HBD 2, PSA 53.08, QED 0.77
Compound (SMILES): Ic1ccc(Nc2nc(N3CCNCC3)nc3ccccc23)cc1
InChIKey: CZWUHQBIUMGCFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 496.24 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.28, ALogP 3.39, HBA 5, HBD 2, PSA 53.08, QED 0.62
Compound (SMILES): CC(C)c1ccc(Nc2nc(N3CCNCC3)nc3ccccc23)cc1
InChIKey: UVXRGQNZIJPPOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 42.14 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.47, ALogP 3.91, HBA 5, HBD 2, PSA 53.08, QED 0.75
Compound (SMILES): Fc1ccc(Nc2nc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: DGIVDUBDTFLYFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 234.77 nM (pChEMBL 6.630000114440918)
Descriptors: MW 324.36, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Fc1ccccc1Nc1nc(N2CCOCC2)nc2ccccc12
InChIKey: FYXZAURJGGSORR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 184.33 nM (pChEMBL 6.730000019073486)
Descriptors: MW 324.36, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2ccc(O)cc2)nc2ccccc21
InChIKey: YHKZQAZZQGBHQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat ALR2 using D,L-glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 374.14 nM (pChEMBL 6.429999828338623)
Descriptors: MW 312.28, ALogP 1.98, HBA 6, HBD 2, PSA 101.65, QED 0.76
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2cc(O)cc(O)c2)nc2ccccc21
InChIKey: ZXBLLPMSNIRCSY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat ALR2 using D,L-glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 940.05 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.28, ALogP 1.68, HBA 7, HBD 3, PSA 121.88, QED 0.67
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2ccc(O)cc2)nc2cc(F)ccc21
InChIKey: UYDZDHSCZCNUHW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat ALR2 using D,L-glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 19.56 nM (pChEMBL 7.710000038146973)
Descriptors: MW 330.27, ALogP 2.12, HBA 6, HBD 2, PSA 101.65, QED 0.76
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2cc(O)cc(O)c2)nc2cc(F)ccc21
InChIKey: AUGCKKICTDULAV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat ALR2 using D,L-glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 130.34 nM (pChEMBL 6.880000114440918)
Descriptors: MW 346.27, ALogP 1.82, HBA 7, HBD 3, PSA 121.88, QED 0.66
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2ccc(O)cc2)nc2ccc(Cl)cc21
InChIKey: QATKWIXXZCYEFD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat ALR2 using D,L-glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 179.41 nM (pChEMBL 6.75)
Descriptors: MW 346.73, ALogP 2.63, HBA 6, HBD 2, PSA 101.65, QED 0.75
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2cc(O)cc(O)c2)nc2ccc(Cl)cc21
InChIKey: CNPLMOZILFFVAR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat ALR2 using D,L-glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 566.43 nM (pChEMBL 6.25)
Descriptors: MW 362.73, ALogP 2.34, HBA 7, HBD 3, PSA 121.88, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(CCO)CC2)cc1
InChIKey: BMTFUCNZAFBJOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 328.39, ALogP -0.52, HBA 5, HBD 3, PSA 115.97, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: GSZBDTPVSJYAAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.91, ALogP 2.34, HBA 4, HBD 2, PSA 95.74, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: ROAIPIWKUYZYIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 360.44, ALogP 1.69, HBA 4, HBD 2, PSA 95.74, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: XXWASMOYJXNFBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.43, ALogP 1.83, HBA 4, HBD 2, PSA 95.74, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: MZZXOTHWXMXLDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.88, ALogP 2.34, HBA 4, HBD 2, PSA 95.74, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LQYJQMIXCYVLKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.88, ALogP 2.34, HBA 4, HBD 2, PSA 95.74, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: LBRAGTDNUYBWGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.33, ALogP 2.99, HBA 4, HBD 2, PSA 95.74, QED 0.78
Compound (SMILES): Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CP(=O)(O)O)c(=O)[nH]1
InChIKey: ZKUWINWSAOCTPV-UHFFFAOYSA-N
Target: Xanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9M5
Assay: Spectrophotometric Assay: The Ki values were determined using a spectrophotometric assay at 25° C., 0.1 M Tris-HCl, 10 mM MgCl2, pH 7.4 (Keough, D. T.; Ng, A. L.; Winzor, D. J.; Emmerson, B. T.; de Jersey, J. Purification and characterization of Plasmodium falciparum hypoxanthine-guanine-xanthine phosphoribosyltransferase and comparison with the human enzyme. Mol. Biochem. Parasitol. 1999, 98, 29-41; Plasmodium vivaxhypoxanthine-guanine phosphoribosyltransferase: a target for anti-malarial chemotherapy. Kerough, D. T. Hockova. D, Krecmerova, M., Naesens, L., Brereton, I. M., de Jersey, J and Guddat, L, W, Mol. Biochem. Parasitol (2010) 173: 165-169).
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 396.24, ALogP -1.68, HBA 8, HBD 6, PSA 207.89, QED 0.28
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@H]7C(=O)O)nc56)(CC3)OC4)nc2N1
InChIKey: VATRZDWMOKJFRC-JEKTTYBVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch express method based electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.61, ALogP 3.4, HBA 9, HBD 3, PSA 144.79, QED 0.33
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@@H]7C(=O)O)nc56)(CC3)OC4)nc2N1
InChIKey: VATRZDWMOKJFRC-AGBDBUHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch express method based electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.61, ALogP 3.4, HBA 9, HBD 3, PSA 144.79, QED 0.33
Compound (SMILES): O=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCO)nc56)(CC3)OC4)nc2N1
InChIKey: RAABKQRUDXNJMT-HTFLBPPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch express method based electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.56, ALogP 1.64, HBA 10, HBD 4, PSA 147.95, QED 0.32
Compound (SMILES): CCCCCCC(=O)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: VSCCLXDRDHVKHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.27, ALogP 6.22, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): O=C(c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1)C1CCCCC1
InChIKey: FDWGOIBEPCOOQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.26, ALogP 5.83, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: ADRQNADVLXKXGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 257.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.24, ALogP 5.61, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)c1
InChIKey: IOTWLKPBBWSQBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.24, ALogP 5.61, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)c1
InChIKey: XUQJPVNKNVBQJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.26, ALogP 5.92, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: KYDVOTVCYRYBDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.21, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: OPYGODWNZJKYJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.21, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: KFDKBBUHAFDJFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 37.56 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.26, ALogP 5.87, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CCc1cccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)c1
InChIKey: OUBWYVNWDPKMEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.26, ALogP 5.87, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CCCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: CKDJCZKVSRIGJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 59.91 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.29, ALogP 6.26, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CC(C)c1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: NQDJGUANMDXDMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 160.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.29, ALogP 6.43, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CCCCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: TTWMJWBAQRNTIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 464.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.32, ALogP 6.65, HBA 3, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: AXKICXNQSRTDMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3166 nM (pChEMBL 5.5)
Descriptors: MW 415.32, ALogP 6.6, HBA 3, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: TUEMGHHOYKZLCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.21, ALogP 5.01, HBA 4, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: PGMWLKMBZCWBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.65, ALogP 5.96, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc(C(=O)c2ccc(C)cc2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: YKZWHKWGSHQUSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.26, ALogP 5.91, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCCCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(OC)c2)cc1
InChIKey: XBHZEZASMCIMKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.34, ALogP 6.95, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1cc(C(=O)c2ccc(Cl)cc2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: TVDQBXVJUFSQLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.68, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1cc(C(=O)c2ccc(C)cc2)cc(OC)c1-c1cc(Cl)cc(Cl)c1
InChIKey: QENRHZNVLOPMDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.29, ALogP 6.22, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): CCCCc1ccc(C(=O)c2cc(OC)c(-c3cc(Cl)cc(Cl)c3)c(OC)c2)cc1
InChIKey: ZXVBAXLDAQBCQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.37, ALogP 7.25, HBA 3, HBD 0, PSA 35.53, QED 0.34
Compound (SMILES): COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1-c1cc(Cl)cc(Cl)c1
InChIKey: DYFVKJLTKQGMJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.71, ALogP 6.56, HBA 3, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: LTZVJBCRUKVNOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CB2 receptor in mouse spleen membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 381.34, ALogP 7.32, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4[nH]cnc4c3)nc2c1
InChIKey: DLCOOKRUECVLCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of SUMO-tagged ULK2 (unknown origin) kinase domain expressed in KRX cells using [32P]-gamma-ATP and myelin basic protein substrate incubated for 7 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.46, ALogP 4.98, HBA 6, HBD 4, PSA 107.2, QED 0.33
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C1CC1
InChIKey: AQFMGFCVDBEMQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of SUMO-tagged ULK2 (unknown origin) kinase domain expressed in KRX cells using [32P]-gamma-ATP and myelin basic protein substrate incubated for 7 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.42, ALogP 3.78, HBA 6, HBD 4, PSA 111.28, QED 0.28
Compound (SMILES): NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
InChIKey: ZYLHCSSOEGIFAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of SUMO-tagged ULK2 (unknown origin) kinase domain expressed in KRX cells using [32P]-gamma-ATP and myelin basic protein substrate incubated for 7 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 481.34, ALogP 3.21, HBA 6, HBD 4, PSA 108.2, QED 0.36
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of NUAK2 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(C)s2)cc1
InChIKey: GVBAXCUJFJLTED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.42, ALogP 5.4, HBA 5, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): CCc1sc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)nc1-c1cc(Cl)ccc1Cl
InChIKey: XTOVMRQIXWGZCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.44, ALogP 5.65, HBA 5, HBD 1, PSA 76.13, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(-c3ccccc3)s2)cc1
InChIKey: NUQYLKJMFVEWEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.49, ALogP 6.76, HBA 5, HBD 1, PSA 76.13, QED 0.29