lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1(c2ccc(F)cc2)CCCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: ATTQJMOSGZTEIE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.53, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NCC1(c2ccc(F)cc2)CCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: XEPRSBASNNOXNE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.51, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(NCC1(c2ccc(F)cc2)CCOCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: AJSYWGPSZJNVFQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.53, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Fc1ccc(C2(CNCC3CCN(Cc4ccccc4)CC3)CCCCC2)cc1
InChIKey: DDKVSNFDNGIHRF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.58, ALogP 5.53, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(CCC1(c2ccc(F)cc2)CCCCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: OVEAWGMEVJJGNZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.57, ALogP 6.29, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): CN(CC1(c2ccc(F)cc2)CCCCC1)C(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: AAODAPWBBKJMEX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.59, ALogP 5.4, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)CCCCC1)NC1CCN(Cc2ccccc2)CC1
InChIKey: RJLNFGZDBHCRBT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.56, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)(CNC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: ISTBVQBRNDWPGP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.5, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: SKRJUTMVRJHHAY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 396.55, ALogP 4.91, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCC(CCC)(CNC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: RLZBHNDILLUPCN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.6, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MUGFQXDDVHPGDF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.58, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: BHOCVYRYHHYQPF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.6, ALogP 5.34, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCCCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: TVNANJBAMLPVSN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.63, ALogP 5.73, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCOc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: SYCQMNFVAMOPJZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.58, ALogP 4.79, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(Cc2ccccc2F)CC1)c1ccc(F)cc1
InChIKey: PVAVYAGOWAZKCO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(Cc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: CTNOPWMDYLVRGS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: HAGSKZWUFNVNFJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(Cc2ccccc2OC)CC1)c1ccc(F)cc1
InChIKey: PURXFNMWJGJFRI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.58, ALogP 4.92, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(Cc2cccc(OC)c2)CC1)c1ccc(F)cc1
InChIKey: AYJJTLXHTKWVGB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.58, ALogP 4.92, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(Cc2ccc(OC)cc2)CC1)c1ccc(F)cc1
InChIKey: FMOWYCQKNPDMNO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.58, ALogP 4.92, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2ccccc2F)CC1)c1ccc(F)cc1
InChIKey: BTRBAIJTEUDASV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.57, ALogP 5.09, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: INESYQHZIGLCCL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.57, ALogP 5.09, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: YAHVKKQCPIZIMT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.57, ALogP 5.09, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2ccccc2OC)CC1)c1ccc(F)cc1
InChIKey: UVIOZQWXDDWCCJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.6, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2cccc(OC)c2)CC1)c1ccc(F)cc1
InChIKey: DFPXHEPZOCDQRP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.6, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCC(CC)(CNC(=O)C1CCN(CCc2ccc(OC)cc2)CC1)c1ccc(F)cc1
InChIKey: PIIXFTOXXRPWJW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.6, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: WCJHTAGXNQGKMD-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1026.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BSNMLIXURUHBQK-BQGUCLBMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 1008.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DHMCDFJJCGVQSC-OVCMMVBBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Agonist activity at recombinant rat vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 992.2, ALogP -4.62, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FKDJWZPMLPQQRV-VIZGXHJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 978.17, ALogP -5.01, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IHJXSTUXSZOYMZ-URPKOMAESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 968.13, ALogP -6.29, HBA 16, HBD 13, PSA 434, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CZIIUQZBKXKTCC-LWHYKBHJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 979.16, ALogP -5.62, HBA 16, HBD 12, PSA 418.21, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IJGPLDPHIOBEND-CARDSLERSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1034.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZMRHDKBLKCEWID-URPKOMAESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 985.19, ALogP -5.56, HBA 17, HBD 12, PSA 418.21, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DNRZECHZUANLGN-DSMBUKBGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccsc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QKCJUEFLVRTAKM-DSMBUKBGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 984.2, ALogP -4.95, HBA 16, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VAVWOSPTJIOXLQ-DSMBUKBGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 968.13, ALogP -5.42, HBA 16, HBD 12, PSA 418.46, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XQQCKQFOFOLEJZ-YWANBQDGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 902.07, ALogP -6.23, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BJOIQOYXLZOPSG-IHEWHSJKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 958.18, ALogP -4.82, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RVEZLDNCHVLZPH-IHEWHSJKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 944.15, ALogP -5.21, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XJHIJHSBRVYSIE-LWHYKBHJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Agonist activity at recombinant rat vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 970.19, ALogP -4.67, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HVKIEOSRGWWEGS-VIZGXHJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Agonist activity at recombinant rat vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 984.22, ALogP -4.28, HBA 15, HBD 12, PSA 405.32, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CTMKIFQNZSFCLV-YKRQYRESSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 928.11, ALogP -5.7, HBA 15, HBD 12, PSA 405.32, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NC)NC1=O
InChIKey: NJKNLFQKMONKSH-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1006.22
Compound (SMILES): CCNC(=O)CC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JIPGMLWOBLXPMK-PFCVTPPASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1020.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCC(C)C)NC1=O
InChIKey: XOOLXJZORYCVKF-MRUTUVJXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1048.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NOC)NC1=O
InChIKey: FSSHPKLZBINARL-GHDRINTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 1022.22
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@H](O)c2ccccc2OC)C1
InChIKey: ZECXNMIFQLBGKV-URAOTHONSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@@H](O)c2ccccc2OC)C1
InChIKey: ZECXNMIFQLBGKV-JRPXNJEYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@H](O)c2ccccc2OC)C1
InChIKey: ZECXNMIFQLBGKV-IIMAJNMQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@@H](O)c2ccccc2OC)C1
InChIKey: ZECXNMIFQLBGKV-DFXYEROKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIKey: KVAWJUCKXMFOKN-MUUNZHRXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.1, ALogP 4.92, HBA 6, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): COc1ccccc1[C@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIKey: KVAWJUCKXMFOKN-NDEPHWFRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.1, ALogP 4.92, HBA 6, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: XZJASQNBVQYQIC-HMILPKGGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 575.1, ALogP 4.92, HBA 6, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): COc1ccccc1[C@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: XZJASQNBVQYQIC-VKGTZQKMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 575.1, ALogP 4.92, HBA 6, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@@H](C(=O)O)C1
InChIKey: XZJASQNBVQYQIC-WHLCRQNOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.1, ALogP 4.92, HBA 6, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): COc1ccccc1[C@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@@H](C(=O)O)C1
InChIKey: XZJASQNBVQYQIC-GDJIYFAZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 575.1, ALogP 4.92, HBA 6, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OCC)cc(Cl)cc2[C@H](O)c2ccccc2OC)CC1
InChIKey: KANKUUJWIVNQSM-WJOKGBTCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 617.18, ALogP 5.79, HBA 7, HBD 1, PSA 105.61, QED 0.3
Compound (SMILES): CN1C[C@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3
InChIKey: GGOHBAJDRFZJLG-YVLXSGLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in recombinant hDOR-CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CN1C[C@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIKey: XFZCVBMZVIYKCQ-KMUNFCNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in recombinant hDOR-CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCC[C@H](C1)N(CCc1ccccc1)C[C@H]3O2
InChIKey: RPHBDNREXVLWPF-YHYVQYDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in recombinant hDOR-CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3
InChIKey: YAVRYNWSOHJIGG-ZNLUXHQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in recombinant hDOR-CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1Cl.[Na+]
InChIKey: XJOSBPJHURVJFY-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.75, ALogP 3.44, HBA 2, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1[N+](=O)[O-].[Na+]
InChIKey: OZUFPJMEXZUUIF-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 291.3, ALogP 2.69, HBA 4, HBD 1, PSA 97.51, QED 0.66
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(Br)c1.[Na+]
InChIKey: UVMLQBCGOWFVRL-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 325.2, ALogP 3.55, HBA 2, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-WDEVSDKISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)[O-])c1ccc(C[C@H]2CCC[C@H]2O)cc1-c1ccc(O)cc1.[Na+]
InChIKey: PQJGYJWOGPPKFV-MSGNNBKHSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.42, ALogP 3.95, HBA 3, HBD 3, PSA 77.76, QED 0.77
Compound (SMILES): Cl.O=C(NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1
InChIKey: KBZYEBWGTZIFHP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE by Ellman's method
Measurement: IC50 = 0.0449 nM (pChEMBL 10.350000381469727)
Descriptors: MW 363.44, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cl.O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1
InChIKey: PAINQULSLLEVJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE by Ellman's method
Measurement: IC50 = 0.0212 nM (pChEMBL 10.670000076293945)
Descriptors: MW 377.46, ALogP 4.48, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): Cl.O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1
InChIKey: MXZRSLMCPRMPPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE by Ellman's method
Measurement: IC50 = 0.0354 nM (pChEMBL 10.449999809265137)
Descriptors: MW 391.49, ALogP 4.87, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): N[C@@H](CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: MKTSAZAZGWDLSV-FTBISJDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.52, ALogP 2.12, HBA 4, HBD 1, PSA 69.88, QED 0.77
Compound (SMILES): O=C(CCC(=O)N1Cc2ccccc2C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: PKTXCIVNBGTWMH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.57, ALogP 4.52, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1.O=C(O)C(F)(F)F
InChIKey: PLIHLQZGFQCDSV-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.57, ALogP 3.6, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1.O=C(O)C(F)(F)F
InChIKey: MYTMPAFKSYQPGW-JIPBPXDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.04, ALogP 3.97, HBA 4, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: HCQQEKFOEHQGST-JIPBPXDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.05, ALogP 3.83, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIKey: RAGZOELVOYLNEN-NDEPHWFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.61, ALogP 3.13, HBA 5, HBD 1, PSA 93.67, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: QQAJPTVQWFMGHB-BOXHHOBZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.94, ALogP 2.38, HBA 4, HBD 1, PSA 69.88, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: BOLXKELMJWPKMB-YCBFMBTMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: JMAGVSWZFQAJIN-BOXHHOBZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.49, ALogP 1.73, HBA 4, HBD 1, PSA 69.88, QED 0.82
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: UJZJZAIZPGSKEU-OBRDHALPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: UJZJZAIZPGSKEU-BCKHYTPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)C2c3ccccc3-c3ccccc32)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: DEORGWFNEHIXFC-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.6, ALogP 2.73, HBA 4, HBD 1, PSA 86.95, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: NIJXEXMQOLNUMM-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.5, ALogP 4.06, HBA 4, HBD 1, PSA 86.95, QED 0.49
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: OROXEBDOJDIMEX-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.58, ALogP 2.9, HBA 4, HBD 1, PSA 86.95, QED 0.61
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)c(C(C)C)c1.Cl
InChIKey: XTWBUGNXKDUQFB-JCOPYZAKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.78, ALogP 4.15, HBA 5, HBD 1, PSA 104.02, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC[C@H]1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: VJRMNLZRNCHYGS-PNHSAAKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.7, ALogP 3.45, HBA 5, HBD 1, PSA 90.19, QED 0.45
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIKey: POUQHNGLRNAROL-CCQIZPNASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.59, ALogP 3.42, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: YEKUPIBQCZBVDJ-BDQAORGHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 1.72, HBA 4, HBD 1, PSA 69.88, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: ICNPWNRDQDBYIB-FTBISJDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.49, ALogP 3.15, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: XLRYYJKJWLTXSE-FTBISJDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.47, ALogP 3.43, HBA 3, HBD 2, PSA 75.43, QED 0.62
Compound (SMILES): Cl.N[C@@H](CC(=O)NC1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)C1)C(=O)N1Cc2ccccc2C1
InChIKey: DCXDTOVSBNSDSI-BKKQVPTOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.58, ALogP 3.5, HBA 4, HBD 2, PSA 78.67, QED 0.52
Compound (SMILES): Cl.O=C([C@@H]1C[C@H](NCc2ccnc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: YIOKQAAUZJYBDL-CQERKEQDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 372.47, ALogP 2.6, HBA 4, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): COc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: FRHOOCXQYQVLGW-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.38, ALogP 0.3, HBA 9, HBD 4, PSA 135.88, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LHLVHKTXINGVSH-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 332.32, ALogP -0.12, HBA 9, HBD 4, PSA 139.79, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CUWOUDNQUDFGPI-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 1.04, HBA 9, HBD 4, PSA 139.79, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1cc[nH]c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPQSMPXNDMYOTB-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.33, ALogP -0.38, HBA 8, HBD 5, PSA 142.44, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1cn[nH]c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JEAVSNIQKJXJER-IDTAVKCVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP -0.98, HBA 9, HBD 5, PSA 155.33, QED 0.41
Compound (SMILES): C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: ANCWCJFYCNNXDR-QYVSTXNMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in presence of [3H]SAM incubated for 1 hr by TopCount method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 290.28, ALogP -1.39, HBA 8, HBD 4, PSA 126.65, QED 0.5
Compound (SMILES): Nc1ncnc2c1c(-c1c[nH]cn1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JHMPIIYBHQKZAN-IDTAVKCVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 332.32, ALogP -0.98, HBA 9, HBD 5, PSA 155.33, QED 0.41