lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VYOCYWDJTQRZLC-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human liver alpha-L-fucosidase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OCC1NC(CO)[C@@H](O)C(O)C1O
InChIKey: CLVUFWXGNIFGNC-BQHSNLCNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal maltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCCCCCc1ccc2c(c1)Cc1ccccc1C2CN
InChIKey: WJPJNUGOFZCYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.45, ALogP 4.8, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NC[C@@H]1OC(COc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KOHDNXKBNHHXKQ-INSVYWFGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 301.34, ALogP 2.12, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: VXDZXBKCZWAXOW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 507.7, ALogP 5.94, HBA 5, HBD 1, PSA 63.24, QED 0.27
Compound (SMILES): CC(/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: UAIYNMRLUHHRMF-AATRIKPKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.33, ALogP 3.79, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): CCCCc1nn(-c2ccccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MFYOOXJZGZRPSX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.54, ALogP 3.97, HBA 8, HBD 2, PSA 131.58, QED 0.32
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: QJGDYWCJUQDKJR-DHZXOOEVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 638.67, ALogP 5.41, HBA 6, HBD 4, PSA 132.8, QED 0.06
Compound (SMILES): O=C(O)c1cc2c(c(Cn3nc(-c4ccccc4)c(Cc4cc5c(cc4Cl)OCO5)c3C(=O)O)c1)OCOC2
InChIKey: CNNRQVOYWFOJPP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 548.94, ALogP 4.83, HBA 8, HBD 2, PSA 129.34, QED 0.33
Compound (SMILES): O=S(=O)(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: AIYVFZXYZSCMIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.78, ALogP 5.74, HBA 6, HBD 1, PSA 80.31, QED 0.22
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@]3(C[C@@H]3OC3CCCCC3)[C@H]2S1(=O)=O
InChIKey: KBFIEDQJOLWBJX-FNNPODNZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.43, ALogP 0.92, HBA 5, HBD 1, PSA 100.98, QED 0.75
Compound (SMILES): C#CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: OTQGSZPQJUEZOA-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 315.41, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.45
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNCc1ccccc1
InChIKey: CDEXVBIHAFJWIQ-KEKNWZKVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 367.49, ALogP 4.45, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@]3(C[C@H]3OC3CCCCC3)[C@H]2S1(=O)=O
InChIKey: KBFIEDQJOLWBJX-KTMIJUKYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 357.43, ALogP 0.92, HBA 5, HBD 1, PSA 100.98, QED 0.75
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]12C(=O)N1[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: DLHDQLOBEVYACK-DRFYQUMISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 389.55
Compound (SMILES): O=C(O)c1cccc(Cn2nc(-c3cccs3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c1
InChIKey: ZHDQUBQIHNVXSF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.93, ALogP 5.03, HBA 7, HBD 2, PSA 110.88, QED 0.37
Compound (SMILES): NC(=O)N1c2ccccc2CC(O)c2ccccc21
InChIKey: BMPDWHIDQYTSHX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 2.49, HBA 2, HBD 2, PSA 66.56, QED 0.76
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MZITZRIMWCHQRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 563.74, ALogP 6.65, HBA 6, HBD 1, PSA 81.7, QED 0.2
Compound (SMILES): C=CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: NOOMHYKWRAKBNS-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.43, ALogP 3.44, HBA 4, HBD 3, PSA 61.72, QED 0.44
Compound (SMILES): Oc1ccc2c(c1O)CC(C1CCCCC1)O[C@H]2CNC1CC1
InChIKey: JMLFTEUVKWTNSN-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 317.43, ALogP 3.41, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-PBIKNJLJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MNCJMPPTISDLKZ-MYHRABSESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 659.89, ALogP 4.11, HBA 9, HBD 6, PSA 175.9, QED 0.17
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: SIQNAFXXGYZEEA-GAXZXCJVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against Porcine renin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 720.92, ALogP 4.52, HBA 6, HBD 5, PSA 166.49, QED 0.08
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]12C(=O)N1[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: DLHDQLOBEVYACK-QDRWXPAPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.55
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(OCCCOc2cccc(CSCCc3ccccc3)c2)cc1)NS(=O)(=O)c1cccs1
InChIKey: NNDRPNPOLHKHSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 671.91, ALogP 8.18, HBA 7, HBD 1, PSA 81.7, QED 0.1
Compound (SMILES): O=C(O)c1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc1
InChIKey: HHJWCONZILQEJI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 490.9, ALogP 4.97, HBA 6, HBD 2, PSA 110.88, QED 0.38
Compound (SMILES): NCCCCCC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: PEMUNVXTVRPTAA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor, expressed as negative log of the Ki value
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 410.56, ALogP 6.04, HBA 2, HBD 1, PSA 46.33, QED 0.34
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: CWPJXPVVERJSEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.51, ALogP 4.48, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): COc1cc2cc(C(=O)CCCCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: MNRXYYFCPZCVMZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 6.72, HBA 4, HBD 0, PSA 35.53, QED 0.19
Compound (SMILES): CC(C)NC(=O)CN1CCN(CCc2ccc(-c3cccc(N)n3)cc2)CC1
InChIKey: GJKKUWOOEFFGOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.52, ALogP 2.02, HBA 5, HBD 2, PSA 74.49, QED 0.77
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1
InChIKey: BTEINZDTJWUOFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.54, ALogP 4.24, HBA 5, HBD 1, PSA 58.28, QED 0.53
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCCCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: QSIZCLPYZNFPNL-SDURLSCFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 680.75, ALogP 6.58, HBA 6, HBD 4, PSA 132.8, QED 0.04
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CCc4ccccc4)CC3)cc2)n1
InChIKey: JPLKZTMYLGJGRL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.54, ALogP 3.73, HBA 4, HBD 1, PSA 45.39, QED 0.67
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)c3cc4ccccc4[nH]3)ccc21
InChIKey: UPABGOZTDGNXSU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468.51, ALogP 5.01, HBA 4, HBD 3, PSA 105.74, QED 0.37
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NC[C@@H]1OC(c2cccc(O)c2)Cc2c1ccc(O)c2O
InChIKey: SVFKIIFLKICBPG-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 287.31, ALogP 2.12, HBA 5, HBD 4, PSA 95.94, QED 0.63
Compound (SMILES): COc1cc2cc(C(=O)CC(O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: AUJYQBRWBOJLEL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 482.67, ALogP 5.69, HBA 5, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): NC[C@@H]1OC2(CCCCC2)Cc2c1ccc(O)c2O
InChIKey: MWZPAYJAPPEPRS-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 263.34, ALogP 2.37, HBA 4, HBD 3, PSA 75.71, QED 0.68
Compound (SMILES): CC(C)CN1CCN(CCc2ccc(-c3cccc(N)n3)cc2)CC1
InChIKey: SKHVMUAVXNDFIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.5, ALogP 3.15, HBA 4, HBD 1, PSA 45.39, QED 0.88
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1
InChIKey: CRXHZADXSYCADC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.52, ALogP 5.85, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: OFLWRNCEFSGWJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 313.39, ALogP 2.23, HBA 4, HBD 3, PSA 100.45, QED 0.61
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.53, ALogP 4.16, HBA 5, HBD 2, PSA 112.07, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)cc(OC)c1
InChIKey: GJUNCAUBMKTRRC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 506.94, ALogP 5.29, HBA 7, HBD 1, PSA 92.04, QED 0.35
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](C)(C)C2
InChIKey: FESJTOGKKMDYHG-LWSHRDBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.39, ALogP 1.99, HBA 3, HBD 1, PSA 38.69, QED 0.64
Compound (SMILES): NC[C@@H]1OC(CC2CCCC2)Cc2c1ccc(O)c2O
InChIKey: LRRXEOSYJLVRAV-MHTVFEQDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.74
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(C(=O)Cc4ccccc4)CC3)cc2)n1
InChIKey: OGBDXFPHEQDXMH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 400.53, ALogP 3.26, HBA 4, HBD 1, PSA 62.46, QED 0.69
Compound (SMILES): CCCCc1nn(CC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZPQUNKVDDNKQMS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.53, ALogP 3.69, HBA 7, HBD 1, PSA 94.28, QED 0.44
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: UOJPFJQTWKMSJM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.61, ALogP 5.94, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccc(COc3cccc(/C(O)=C/C(=O)C(=O)O)c3)cc2)c1
InChIKey: HMWPACMOQISDPS-GACBQCINSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 518.47, ALogP 3.95, HBA 8, HBD 4, PSA 167.66, QED 0.16
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2cccc(COc3cccc(/C(O)=C/C(=O)C(=O)O)c3)c2)c1
InChIKey: ZPPVQOGDDFBPBF-GACBQCINSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.47, ALogP 3.95, HBA 8, HBD 4, PSA 167.66, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1
InChIKey: ZFPHKXNPMLFGIA-RYKRAMJASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for inhibition of CCK-A receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 717.81, ALogP 4.82, HBA 6, HBD 5, PSA 158.49, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: AXEWWYOJDKJHAO-JMPYQMFUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of CCK-A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 725.91, ALogP 5.36, HBA 6, HBD 5, PSA 158.49, QED 0.12
Compound (SMILES): NC(=O)c1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1
InChIKey: DBJHAXOSSZFVGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 313.39, ALogP 2.23, HBA 4, HBD 3, PSA 100.45, QED 0.61
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CNC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: AXSQIUFBWNPAML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 536.68, ALogP 5.76, HBA 6, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): N=C(N)NCCCNC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: NBHMYLMOACSAPG-SFHVURJKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 412.54, ALogP 0.34, HBA 4, HBD 7, PSA 167.43, QED 0.15
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(C)(=O)O)c1ccccc1
InChIKey: YJJZLIOHRPPHJA-YFQWSKTNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 648.74, ALogP 5.28, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(C)(=O)O)c1ccccc1
InChIKey: IIFUXLBLPCKAEF-RYKRAMJASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 634.71, ALogP 4.89, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccsc4)cc3)sc2cc1OC
InChIKey: KHVCAPTWEKUUOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 424.57, ALogP 5.13, HBA 5, HBD 0, PSA 39.41, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1
InChIKey: SMFGROCXHRURCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 476.57, ALogP 4.86, HBA 6, HBD 0, PSA 65.71, QED 0.2
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HZFTWHZKERFIPD-YETVUXLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1.28 nM) for Opioid receptor mu 1
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccc2c(c1)N(CC(=O)N[C@H]1CCCN(C(=N)N)C1O)C(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIKey: CZMNWDRTMORPCH-JKWHCSCVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human enzyme thrombin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)c1cccs1
InChIKey: YHFDLIAMXJUKHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.73, ALogP 6.19, HBA 5, HBD 1, PSA 63.24, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cccs1
InChIKey: RODREHKJZDRDIM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 438.36, ALogP 5.24, HBA 4, HBD 1, PSA 63.24, QED 0.55
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc(F)cc4)cc3)sc2cc1OC
InChIKey: FUUAKMKHJMTYEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 436.53, ALogP 5.21, HBA 4, HBD 0, PSA 39.41, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCCC(=O)O
InChIKey: OWRYEBLJLNYOPC-DYESRHJHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.57, ALogP 2.26, HBA 6, HBD 5, PSA 154.06, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: PDTRHDDPHIKHKR-FSEITFBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 838.89, ALogP 4.5, HBA 9, HBD 6, PSA 240.52, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: WIUSLLLTFQPYHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 628.79, ALogP 6.03, HBA 7, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: WHLNITBMIBHDBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 270.36, ALogP 3.13, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCCC(C(=O)O)C1
InChIKey: XPAOVPXGNIQZDW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 496.95, ALogP 5.11, HBA 6, HBD 2, PSA 110.88, QED 0.47
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCC(C(=O)O)CC1
InChIKey: KLDNHJQUALBTIW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 496.95, ALogP 5.11, HBA 6, HBD 2, PSA 110.88, QED 0.47
Compound (SMILES): Clc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: ZCCFUMMRXFLACM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 304.81, ALogP 3.79, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: WANMPAQUWIFOAZ-BYGJEXMUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 557.1, ALogP 7.31, HBA 5, HBD 1, PSA 76.13, QED 0.21
Compound (SMILES): CCOP(=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: UGTJSBWGFKJUCR-YFQWSKTNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 664.74, ALogP 5.22, HBA 6, HBD 5, PSA 158.85, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1
InChIKey: GFBTWANHBBFKAB-RYKRAMJASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 650.71, ALogP 4.56, HBA 5, HBD 6, PSA 169.85, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIKey: DUJYANRTHPGKCR-DYESRHJHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.62, ALogP 3.32, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: UUCLSDHQYDLBNN-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat brain membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 307.44, ALogP 3.39, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCN2C(=O)OCc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: JDZYVIOTRKFEGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.65, ALogP 4.53, HBA 6, HBD 0, PSA 62.32, QED 0.34
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccs2)cc1
InChIKey: ONISZXSDXWTXDP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 640.71, ALogP 6.29, HBA 8, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: QBKUPBPJZQRXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 630.83, ALogP 5.95, HBA 8, HBD 0, PSA 58.02, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: COOVPPBNHHFYDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.78, ALogP 5.17, HBA 8, HBD 0, PSA 58.02, QED 0.23
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21
InChIKey: BOLITTSKJVCYEH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 482.54, ALogP 4.94, HBA 4, HBD 3, PSA 105.74, QED 0.35
Compound (SMILES): O=C(O)COC1CCCCC1Cn1nc(-c2ccccc2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: HDYKWOBJYYWUAM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 526.97, ALogP 4.88, HBA 7, HBD 2, PSA 120.11, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: GSBVMQHIHUNHCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.58, ALogP 3.26, HBA 6, HBD 1, PSA 97.38, QED 0.6
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1OCCO1
InChIKey: HOOPNCCFKSIVCO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.86, ALogP 3.59, HBA 7, HBD 1, PSA 92.04, QED 0.62
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(CSCCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: WRTHARKMYHJTNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1-c1ccccc1CSCCc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: XNLHIHZVDIHXJA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1
InChIKey: PAUCOIKBUOXHQU-IELGQLOGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 669.85, ALogP 5.29, HBA 7, HBD 5, PSA 153.89, QED 0.12
Compound (SMILES): O=C(O)c1cc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)on1
InChIKey: YDNHNVJASVGWCS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.85, ALogP 3.96, HBA 8, HBD 2, PSA 136.91, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(Br)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QMNGJVDHBPPPHI-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 904.66, ALogP 7.89, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): O=C(Nc1ncc(Cl)cc1Cl)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncc(Cl)cc4Cl)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IQDCZKUNYMTBBJ-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 884.65, ALogP 8.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)c3c[nH]c4ccccc34)ccc21
InChIKey: YASYIXCWWXAKAQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.51, ALogP 5.01, HBA 4, HBD 3, PSA 105.74, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: LPBSXLOIMPVMCG-DTXPUJKBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 746.77, ALogP 2.66, HBA 9, HBD 7, PSA 260.75, QED 0.09
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[nH]1)c1ccccc1
InChIKey: YJQINHPCTZLUMY-NJHUKAMJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 638.77, ALogP 4.14, HBA 7, HBD 5, PSA 166.78, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: PAEDJFLSWUTAFB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine)
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CCCCOc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: QAQCBZAJKFGONS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 342.47, ALogP 4.31, HBA 4, HBD 2, PSA 66.59, QED 0.45
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1
InChIKey: XQWAYNIFJGEXDK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.78, ALogP 6.58, HBA 5, HBD 1, PSA 73.58, QED 0.31
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)nc2)n1
InChIKey: YONOBYIBNBCDSJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN(C)c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: YEEZLZOURLSYOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 313.43, ALogP 3.2, HBA 4, HBD 2, PSA 60.6, QED 0.69
Compound (SMILES): CCC(CC)Cn1nc(-c2ccccc2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: CHPWBJRNTBIYBY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.93, ALogP 5.66, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccco2)nn1CC1CCCCC1
InChIKey: OMXHADIVPJZRGD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 442.9, ALogP 5.39, HBA 6, HBD 1, PSA 86.72, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: BJOKIOHBLROPGB-JQOLTRQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1.28 nM) for Opioid receptor mu 1
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 720.83, ALogP -2.11, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCc1ccc(OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: BOCBQLXXKQDYBE-WIYYLYMNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.59, ALogP 2.98, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1
InChIKey: NSOGSICTJNUTKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 315.36, ALogP 3.04, HBA 5, HBD 2, PSA 100.5, QED 0.41
Compound (SMILES): Brc1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1
InChIKey: GNCYNJXLFBHPFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 349.26, ALogP 3.9, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): O=S(=O)(Oc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1)c1ccccc1
InChIKey: CMUOXPNQSSULRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3-antagonist potency on electrically stimulated guinea pig ileum
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.52, ALogP 3.9, HBA 6, HBD 2, PSA 100.73, QED 0.33
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1
InChIKey: LCZZWLIDINBPRC-FQEVSTJZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCCCC1
InChIKey: KMCWZYIQXAUVMW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 452.94, ALogP 5.8, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1C1CCCCC1
InChIKey: VFMCTLQDGZVOMT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 438.91, ALogP 5.73, HBA 5, HBD 1, PSA 73.58, QED 0.55
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62