lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: DCPJIWWEBRXADV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M3 (10 uM)
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 568.89, ALogP 6.83, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1 receptor by [35S]GTP-gamma-S binding stimulation assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@H]3CCCC[C@@H]3N21
InChIKey: KLRMDPMJYLBCKY-IJXZTRCJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]- RTI -55 binding at the Norepinephrine transporter sites on HEK-hNET cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.84, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: YPRKQXGDPALXAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
InChIKey: JOBHARMVZDXCRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.64, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ISFPMZBOTSJQDY-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.56, ALogP 7.71, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: BPGNWJZOLVBWNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 294.35, ALogP 2.35, HBA 4, HBD 1, PSA 45.06, QED 0.92
Compound (SMILES): Oc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: NFNRNOMETYDQMI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 280.33, ALogP 2.05, HBA 4, HBD 2, PSA 56.06, QED 0.84
Compound (SMILES): COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: IAUDUYJHOKBQLW-CFRMEGHHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.49, ALogP 7, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
InChIKey: MYDJWFCWWHPKCH-FBHDLOMBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 389.5, ALogP 7.05, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
InChIKey: JIVIBEFNFXNPFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: LCWPWPFSABPKJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-NSHDSACASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in rat vas deferens
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1075.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
InChIKey: MEFYNCWNNHNHMN-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
InChIKey: KCVAVMXQQQXOLI-KSEXSDGBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VQFLIHCSQSPSJT-QFEZKATASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.52, ALogP 7.55, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
InChIKey: HMBNPWKLPBPJMY-CFRMEGHHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
InChIKey: CWXNSHLNBNLSSS-QFEZKATASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 426.54, ALogP 7.06, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: CFMJSXBSNWAVPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human SERT
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.42, ALogP 2.83, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
InChIKey: ILDPUOKUEKVHIL-QYYRPYCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat brain Adenosine A1 receptor
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 393.52
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
InChIKey: LVCVMYKRVFAVCM-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human NET
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: BJVZKVDNIYWWSB-NVGCLXPQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat brain Adenosine A2A receptor in CHO cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 527.75, ALogP 2.06, HBA 8, HBD 3, PSA 119.98, QED 0.34
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: AGCJNWSEWOWGRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in rat vas deferens
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding activity against Opioid receptor delta 1 using [3H]DADLE as radioligand in rat brain membranes.
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: VDLILMGMLIFWHR-KVQFHVITSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat brain Adenosine A2A receptor in CHO cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 334.38, ALogP -0.24, HBA 9, HBD 4, PSA 131.34, QED 0.6
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-JQRITLKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [35S]GTP-gamma-S, binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-LMBCONBSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): COC(=O)C1C(c2ccc(OC)c(OC)c2)CC2CCC1N2C
InChIKey: KXYMHOPZXNZJHG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human NET
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.4, ALogP 2.44, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: YLUSMKAJIQOXPV-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 590000 nM (pChEMBL 3.2300000190734863)
Descriptors: MW 188.27, ALogP 2.03, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: BOQKRCLAJMWJDG-ZHLGQSRNSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition rat liver microsome cytochrome P450DM
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.77, ALogP 7.78, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: VRAJWAGCJIXJHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.25, ALogP 3.96, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385 
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: PLHLCEHTTQIHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine receptor M3
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 649.88, ALogP 5.24, HBA 7, HBD 3, PSA 140.97, QED 0.15
Compound (SMILES): CP(=O)(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: RXTAVSNCEWWPED-LUQOTIDNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: In vitro binding at EP4 human prostaglandin receptor using [3H]PGE-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 2.97, HBA 5, HBD 4, PSA 107.22, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCC[PH](=O)O)[C@@H](O)C[C@H]1O
InChIKey: AVGLHCULUVOTRL-LYDKCQJDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: In vitro binding at EP4 human prostaglandin receptor using [3H]PGE-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(Br)cs3)cc21
InChIKey: QRGCGNOXVSPDPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.28, ALogP 5.79, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: HUAYFBQUMUPHRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine receptor M3
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 691.96, ALogP 6.41, HBA 7, HBD 3, PSA 140.97, QED 0.1
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-WXPVAWKNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular C17,20-Lyase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: QASVQWYKHBDCLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UDULQKDYBPGEMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine receptor M3
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1152.37
Compound (SMILES): CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)C1=O
InChIKey: ZWGPOLYPUOBDPY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Cross-reactivity as binding to human glucocorticoid receptor (hGR)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.42, ALogP 4.34, HBA 4, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Cross-reactivity as binding to human glucocorticoid receptor (hGR)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21
InChIKey: CJZROCCAPJVVQO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Cross-reactivity as binding to human androgen receptor (hAR)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay in rat vascular smooth muscle cells
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant determined against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@@H]1C(OC(=O)C(C)(C)c2cccnc2)CC2CC1C2(C)C
InChIKey: OGLBWWJBMOOWAU-SFLNLBOUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular C17,20-Lyase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: HPEOSNKVEAJRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay in rat vascular smooth muscle cells
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 244.34, ALogP 2.39, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2cccnc2)CC2CC1C2(C)C
InChIKey: GTRPAJWFXOHLDS-WXPVAWKNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular C17,20-Lyase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCC)NC(=O)c1ccccc1
InChIKey: HPGZOBMWVCIJEN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 508.66, ALogP 5.31, HBA 5, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12
InChIKey: WCCYEJYTLNWYCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.18, ALogP 5.02, HBA 3, HBD 3, PSA 81.24, QED 0.32
Compound (SMILES): CC(C)(CNC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)CNC(=O)c1ccccc1
InChIKey: HTMCLXGHJGHVGZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC
InChIKey: NMRBYFIBVCAQJV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 496.73, ALogP 5.84, HBA 5, HBD 2, PSA 101.57, QED 0.14
Compound (SMILES): CCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCC)NC(=O)c1ccccc1
InChIKey: FNQYNLSBEYGVCO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 536.71, ALogP 6.09, HBA 5, HBD 2, PSA 101.57, QED 0.22
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: SZPRVUSSTLSOHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine receptor M3
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 649.97, ALogP 6.97, HBA 7, HBD 3, PSA 106.83, QED 0.09
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)NC(=O)c1ccccc1
InChIKey: CEAQLKDYOYEPQY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.61, ALogP 4.53, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl
InChIKey: GCAVMNHOWDAVHA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 695.6, ALogP 7.5, HBA 7, HBD 2, PSA 149.15, QED 0.13
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIKey: CNSJDSROLZSDCN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 626.71, ALogP 6.19, HBA 7, HBD 2, PSA 149.15, QED 0.16
Compound (SMILES): Cc1ccccc1C(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1C
InChIKey: BFPDTPAHEKIKHN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 654.77, ALogP 6.81, HBA 7, HBD 2, PSA 149.15, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1
InChIKey: WWVKQTNONPWVEL-VQHVLOKHSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.28, ALogP 2.85, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: MWIXIWILHMYRGD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Cross-reactivity as binding to human glucocorticoid receptor (hGR)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.45, ALogP 4.65, HBA 4, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1
InChIKey: QMMNPJKVOZYGDW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 634.78, ALogP 6.16, HBA 7, HBD 2, PSA 149.15, QED 0.18
Compound (SMILES): CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1
InChIKey: WYMWGQYFGRDOEW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 564.77, ALogP 6.87, HBA 5, HBD 2, PSA 101.57, QED 0.13
Compound (SMILES): CCCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCCC)NC(=O)c1ccccc1
InChIKey: KJWGUGYELVNALG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 592.82, ALogP 7.65, HBA 5, HBD 2, PSA 101.57, QED 0.11
Compound (SMILES): CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChIKey: TYFOKKOWQOKKCH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in OCT3-expressing HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.51, ALogP 5.99, HBA 1, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from rat CB1 receptor by liquid scintillation spectrometry
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: YPRKQXGDPALXAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
InChIKey: JOBHARMVZDXCRY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.64, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ISFPMZBOTSJQDY-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.56, ALogP 7.71, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: BPGNWJZOLVBWNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 294.35, ALogP 2.35, HBA 4, HBD 1, PSA 45.06, QED 0.92
Compound (SMILES): Oc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: NFNRNOMETYDQMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 280.33, ALogP 2.05, HBA 4, HBD 2, PSA 56.06, QED 0.84
Compound (SMILES): COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: IAUDUYJHOKBQLW-CFRMEGHHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.49, ALogP 7, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
InChIKey: MYDJWFCWWHPKCH-FBHDLOMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.5, ALogP 7.05, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
InChIKey: JIVIBEFNFXNPFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: LCWPWPFSABPKJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-NSHDSACASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in canine prostate
Measurement: EC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1075.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
InChIKey: MEFYNCWNNHNHMN-QRVIBDJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
InChIKey: KCVAVMXQQQXOLI-KSEXSDGBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VQFLIHCSQSPSJT-QFEZKATASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 411.52, ALogP 7.55, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
InChIKey: HMBNPWKLPBPJMY-CFRMEGHHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
InChIKey: CWXNSHLNBNLSSS-QFEZKATASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.54, ALogP 7.06, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: CFMJSXBSNWAVPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake in HEK cells expressing human SERT
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.42, ALogP 2.83, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
InChIKey: ILDPUOKUEKVHIL-QYYRPYCUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat brain Adenosine A2A receptor in CHO cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes at 10e-4 M
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
InChIKey: LVCVMYKRVFAVCM-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake in HEK cells expressing human NET
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: AGCJNWSEWOWGRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against H278D human adenosine A2A receptor stably transfected in CHO cells using [3H]- ZM-241385 as radioligand.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-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 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in canine prostate
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding activity against kOpioid receptor kappa 1 using [3H]U-69593 as radioligand in guinea pig membranes. 
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-JQRITLKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [35S]GTP-gamma-S, binding in guinea pig caudate stimulated by U69,593 in Opioid receptor kappa 1
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-LMBCONBSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33