lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: UUWNMTNBWJAYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2c1c[nH]cn1
InChIKey: RMRXQQJMELOBDK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HOWTZHBAEIAYRZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 246.14, ALogP 1.25, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextraomethorphan O-demethylation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: NAUFGSSPDIYNFP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): N#Cc1ccc2cc(NC(=O)c3ccccc3)ccc2c1
InChIKey: JSQZSRPBQIAKNZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR beta
Measurement: Ki = 2587 nM (pChEMBL 5.590000152587891)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)C1CC1
InChIKey: UVQRVHVFXJDEEN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.41, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: WFUIRMQOOAUKII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 352.47, ALogP 6.21, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR beta
Measurement: Ki = 3115 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(Nc1cccc2c1CCCC2c1c[nH]cn1)C(F)(F)F
InChIKey: WNIQCRWLPXLGQD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 309.29, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-CQSZACIVSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: LGWOIOZYYPNONA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): COc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: VTRJTXRAOIMSTL-ZDUSSCGKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.53, ALogP 1.99, HBA 7, HBD 2, PSA 109.22, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1
InChIKey: MBSMJAHZPVXQCK-HIGJEIRPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.63, ALogP 3.14, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta assessed as inhibition of phenylephrine-indued contraction
Measurement: Kd = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CN(c1cccc2c1CCCC2c1c[nH]cn1)S(C)(=O)=O
InChIKey: FVFGLHKVXSNGFR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 305.4, ALogP 2.27, HBA 3, HBD 1, PSA 66.06, QED 0.95
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CO)cc3)ccc2c1
InChIKey: DDKWYWKPXNAXSP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.36, ALogP 2.87, HBA 3, HBD 4, PSA 99.2, QED 0.44
Compound (SMILES): CCC1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: LVNMYQLXKMSQTG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.47, ALogP 3.97, HBA 3, HBD 4, PSA 91, QED 0.41
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)CCNC4)ccc2c1
InChIKey: RCWPAPFNFNQLML-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 344.42, ALogP 3.02, HBA 3, HBD 4, PSA 91, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-LBPRGKRZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-GFCCVEGCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccs1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: BTMGFNYLYGWAKT-JTQLQIEISA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccc2c1
InChIKey: OZCONSDLQBPMQO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 332.36, ALogP 2.48, HBA 3, HBD 4, PSA 122.06, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: SHHNTNYQWYJYKN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.39, ALogP 3.94, HBA 2, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster clonal Alpha-1B adrenergic receptor
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from rat brain membranes
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1
InChIKey: UVGAWIJNBYCHSP-LBPRGKRZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.5, ALogP 1.88, HBA 8, HBD 2, PSA 143.13, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-LBPRGKRZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-RFBOAJLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human opioid receptor delta 1 expressed in CHO cells
Measurement: EC50 = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: The compound was tested on recombinant human alpha-1-beta-1-gamma-delta cell lines of human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: RNMLDMHQKBIMRF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.42, ALogP 4.16, HBA 3, HBD 3, PSA 88.2, QED 0.48
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: CQKFTSMPIIYOBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: GINBTQGVSPUJLE-ZDUSSCGKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.97, ALogP 2.77, HBA 6, HBD 2, PSA 99.99, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1
InChIKey: WJWOJAKOSRCFKB-JTQLQIEISA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: KAXNKZYLOMFBHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 382.54, ALogP 6.43, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-GFCCVEGCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-CYBMUJFWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1
InChIKey: FWTQOPWAMQXIMI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.46, ALogP 4.7, HBA 3, HBD 3, PSA 88.2, QED 0.45
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C(F)(F)F)cc2)CS1
InChIKey: MYFWCGILTGDUAM-LBPRGKRZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.5, ALogP 3, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: MBRSLMALLOBAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.62, ALogP 6.85, HBA 6, HBD 1, PSA 83.45, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: BGISIBTWPYOJAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 508.59, ALogP 6.98, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: WSUVCCOJPKQXFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 525.04, ALogP 7.49, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-OIKXHLBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human opioid receptor delta 1 expressed in CHO cells
Measurement: EC50 = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation by human PPAR gamma Gal4 chimera
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: XRGYPAWUPAPTQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.96, ALogP 6.54, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-HOTGVXAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCC(F)(F)F
InChIKey: BMNFTWGABWKVKN-VANUSSGQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding assay performed using human Endothelin B receptor (hETB) expressed in chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 618.65, ALogP 4.79, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-NTEUORMPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in human cell lines (He La)
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCCS1
InChIKey: SHDDOFYLDUCUGX-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 446.72, ALogP 8, HBA 4, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)Sc2ccccc2S1
InChIKey: ANYRPLTZNUMLQT-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 480.74, ALogP 9.02, HBA 4, HBD 1, PSA 29.46, QED 0.33
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)OCCO1
InChIKey: QPWFAMUJAQBGOG-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 400.56, ALogP 6.17, HBA 4, HBD 1, PSA 47.92, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: SISHUQWGICPIJE-ZFWHIUCFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin B receptor of chinese hamster ovary(CHO) cells.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 564.68, ALogP 4.25, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Bovine trypsin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIKey: HQNCLEFIYXURJH-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 682.82, ALogP 6.71, HBA 7, HBD 2, PSA 149.15, QED 0.11
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIKey: YELJXTHRNWGABT-QBHOUYDASA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inactivation of bovine alpha-Chymotrypsin Kinetic constant(Ki)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.26
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC
InChIKey: PNWNVISGMUONQD-QBHOUYDASA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inactivation of bovine alpha-Chymotrypsin Kinetic constant(Ki)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.24
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCCl
InChIKey: IPZKGERDMRMXJO-VANUSSGQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin B receptor of chinese hamster ovary(CHO) cells.
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 585.09, ALogP 4.08, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: WELUHUKTVXHVBY-ZPJFYFFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding assay performed using human Endothelin B receptor (hETB) expressed in chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: FONCHEGPDSYFCG-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.62, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3SCCS3)cc1OC2(C)C
InChIKey: VJHJNJPPFIIKQZ-ZIAGYGMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.53, ALogP 5.48, HBA 4, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SC(C)C(C)S1
InChIKey: DJOOJRWGFDDSJS-YKRCATHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.75, ALogP 8.38, HBA 4, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1
InChIKey: YWZCPTFDCKPYIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.52, ALogP 4.91, HBA 3, HBD 3, PSA 91.33, QED 0.42
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
InChIKey: FWOPZBFHVIAVRG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CC(C)CC1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: GQMKJIVMMQHGLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 400.53, ALogP 4.61, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-GFCCVEGCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cn1cncc1C1CCCc2c(NS(C)(=O)=O)cccc21
InChIKey: PQVVWVQIVVAYBK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cn1cnc(C2CCCc3c(NS(C)(=O)=O)cccc32)c1
InChIKey: LYWFNHZAKZKEFI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JJTWETADXAELLS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.97, ALogP 3.02, HBA 6, HBD 2, PSA 99.99, QED 0.73
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-SFHVURJKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the catalytic domain of human matrix metalloprotease-14
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-AWEZNQCLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the catalytic domain of human matrix metalloprotease-14
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC2CCCC2)c1
InChIKey: GKFHRQMCFNIZHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 431.54, ALogP 5.48, HBA 4, HBD 3, PSA 97.43, QED 0.34
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC(C)C)c1
InChIKey: DXFJLEXWZBCHSJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.5, ALogP 4.95, HBA 4, HBD 3, PSA 97.43, QED 0.38
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: NQPUWKFWGHITSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: CPGLYAIYMGVIIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-ZDUSSCGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-LBPRGKRZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: RNTAEWUQJLKDIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)NCC4)ccc2c1
InChIKey: KORAEYDOYHOKIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.54, ALogP 4.75, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1c[nH]cn1
InChIKey: PIXGULLHGNRWSP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
InChIKey: HZHOPJIZCQDHMZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 279.37, ALogP 2.07, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against Alpha-1D adrenergic receptor determined using phenylephrine challenge in rat aorta isolated tissues.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: XFTVOHWWEQGXLS-UHFFFAOYSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Inhibition of human adenylate cyclase 2 expressed in ACdelta 3/6 knockout HEK293 cells assessed as cyclic AMP accumulation incubated for 30 min followed by FSK stimulation by HTR-FRET assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: YBZJNASHMOQSEV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 213.28, ALogP 2.46, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: DARQQJKHXPXSRO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 386.5, ALogP 4.22, HBA 3, HBD 4, PSA 91, QED 0.4
Compound (SMILES): CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: XRHANBWAKSYPEN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.48, ALogP 4.38, HBA 3, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: UUWNMTNBWJAYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2c1c[nH]cn1
InChIKey: RMRXQQJMELOBDK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: NAUFGSSPDIYNFP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): N#Cc1ccc2cc(NC(=O)c3ccccc3)ccc2c1
InChIKey: JSQZSRPBQIAKNZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki = 6094 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: WFUIRMQOOAUKII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 352.47, ALogP 6.21, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki = 4206 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): COc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: VTRJTXRAOIMSTL-ZDUSSCGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.53, ALogP 1.99, HBA 7, HBD 2, PSA 109.22, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1
InChIKey: MBSMJAHZPVXQCK-HIGJEIRPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the catalytic domain of human matrix metalloprotease-14
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 460.63, ALogP 3.14, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen assessed as inhibition of phenylephrine-indued contraction
Measurement: Kd = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CO)cc3)ccc2c1
InChIKey: DDKWYWKPXNAXSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin.
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 319.36, ALogP 2.87, HBA 3, HBD 4, PSA 99.2, QED 0.44