lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c([Se][Se]c2[nH]c3ccccc3c2C(=O)NC)[nH]c2ccccc12
InChIKey: SSIOMHJBYZEOEK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.31
Compound (SMILES): CC(C)NCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: HNNGJUPVQJMYKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 221.3, ALogP 2.08, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CCCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: CMUBVICFNAQVEP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: RHXBSZXVGSHOPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UQKRIMTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-PFEQFJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): N#CC(c1ccc(O)cc1)C(C#N)c1cccc(O)c1
InChIKey: BADKZHZZWRDDGZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 264.28, ALogP 3.01, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): N#CC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1
InChIKey: CVYGUAJDEHYTCH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 264.28, ALogP 3.01, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): CNC(=O)c1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: KKTAXCWCKSLCHF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 532.36
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: BVGDNYUHGIMUDM-NHCUHLMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 309.45, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C=CCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: XWQIFHFKVSCKAY-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 279.38, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: KKUDJWAGBDOUJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: GEOKEKDIFTYNMR-UQKRIMTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: AMYVYTINLQCLIS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 593.75, ALogP 5.9, HBA 7, HBD 1, PSA 97.19, QED 0.19
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: NTLHXKVLMJLWSU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.74, ALogP 5.73, HBA 7, HBD 1, PSA 97.19, QED 0.23
Compound (SMILES): O=C(C(Cc1ccc(O)cc1)c1ccc(O)cc1)C(F)(F)F
InChIKey: UULZNQAKNIEXQW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.27, ALogP 3.56, HBA 3, HBD 2, PSA 57.53, QED 0.91
Compound (SMILES): Cn1c([Se][Se]c2c(C(=O)OC(C)(C)C)c3ccccc3n2C)c(C(=O)OC(C)(C)C)c2ccccc21
InChIKey: PWTGGAFLPJCGFH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 618.49
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(C)C=C1
InChIKey: SAKRAQLCQWKSKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2c(Cl)ccc(Cl)c2C(=O)O)c1
InChIKey: WYDDCASXOCGRQH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 521.4, ALogP 6.31, HBA 6, HBD 1, PSA 90.01, QED 0.29
Compound (SMILES): CCCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: GMLQXCJLQFOMRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): CC1=CN(C)C2=NC(N)NC(=O)C2=C1
InChIKey: BVYZVVHRQPDCLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: RTHNQOOZIMUOPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.97, ALogP 4.81, HBA 5, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): OC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: ZVBKPKJTFRRRND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)N[n+]2ccc(Cl)cn2)c1Cl
InChIKey: BTRLKRGVCIXAMP-UHFFFAOYSA-O
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.29, ALogP 3.29, HBA 3, HBD 2, PSA 50.39, QED 0.34
Compound (SMILES): Cc1cc(C(O)CCN2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: ILEHGFRGCDSQNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.5, ALogP 3.32, HBA 5, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
InChIKey: WGIMTKVWTJMLDA-YAUGWMLNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CO/N=C(\C#N)[C@@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-WGRRCAOGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIKey: ANMNVBUOFSRPMF-WSDLNYQXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.5, ALogP 4.78, HBA 3, HBD 2, PSA 52.82, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2cc(F)ccc2F)cc1
InChIKey: YRGPNLQAYCXLSM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 5.2, HBA 5, HBD 1, PSA 71.25, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2cccc(C)c2)cc1
InChIKey: RCPRMUNQEOBEOY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.59, ALogP 5.62, HBA 5, HBD 1, PSA 71.25, QED 0.37
Compound (SMILES): Oc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: ABYMPOVMMYXTTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.5, ALogP 3.85, HBA 5, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): OC(CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: GNEPRYRWYXNGOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.39, ALogP 1.72, HBA 5, HBD 1, PSA 52.49, QED 0.91
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N/O)c2cc(C)sc2C)CC1
InChIKey: XUCDKYNDDOUUDO-UZYVYHOESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.52, ALogP 3.76, HBA 6, HBD 1, PSA 48.3, QED 0.48
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)c(C)c1
InChIKey: QDBQENPGIAWQQM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 456.59, ALogP 5.62, HBA 5, HBD 1, PSA 71.25, QED 0.37
Compound (SMILES): COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: OEPXUPYNKGGCKD-AWNIVKPZSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Competitive inhibitory activity with respect to EPSP (5-enolpyruvyl-shikimate- 3-phosphate) synthase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 300.27, ALogP 2.43, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: YGTGXBGVWRJJFN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 550.5, ALogP 6.93, HBA 5, HBD 2, PSA 80.04, QED 0.24
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)C(C(=O)O)c1ccccc1C
InChIKey: SWCATIMZEVVQBX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.63, ALogP 6.09, HBA 5, HBD 1, PSA 71.25, QED 0.29
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)N(O)C=O
InChIKey: FUDBZSGMQCENEH-BDXSIMOUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 561.73, ALogP 1.14, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: JERYKMOBMXUTFQ-AABGKKOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 610.76, ALogP 1.71, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: VUYBRUBUOZYSQS-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 664.84, ALogP 2.28, HBA 11, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): O=C(COC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CWYQQNFWYKYBDI-UGFLWSHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.68, ALogP 3.98, HBA 6, HBD 2, PSA 79.23, QED 0.59
Compound (SMILES): CO/N=C(\C#N)C12CCN(CC1)C2
InChIKey: LRXMLERJAJTUBK-DHZHZOJOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 179.22, ALogP 0.61, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): O=C(CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: PEUZJVQWTJDZOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.37, ALogP 1.87, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: YZWCYHQBPSQNPQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 428.54, ALogP 5.21, HBA 5, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C(C)CC)C(C(=O)O)c2ccccc2)cc1
InChIKey: HQGWRSPBVAUTID-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.62, ALogP 6.09, HBA 5, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)C(C(=O)O)c1ccccc1
InChIKey: AXZWSJDQELCLKP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 470.62, ALogP 6.01, HBA 5, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c2ccccn2)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: UBBKFTZMBAKVDC-OSBIAPMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 664.86, ALogP 2.74, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: QXSADLFWPARWTP-QSBPQZLJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 664.86, ALogP 2.88, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: ZAUSLRXPYLUTHB-KJFGXLEFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 601.8, ALogP 1.92, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)c3ccccc3)CC2)cc1
InChIKey: RRQAUDQQWYBVBO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.42, ALogP 3.09, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N
InChIKey: ABMFUNFAKALUSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.31, ALogP 4.19, HBA 4, HBD 2, PSA 70.3, QED 0.42
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: VYONZOVNZCVKFR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.98, ALogP 5.68, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): CCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIKey: BTNFFZXSBQBCJY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.62, ALogP 6.09, HBA 5, HBD 1, PSA 71.25, QED 0.3
Compound (SMILES): Cc1cn(Cc2ccccc2COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: MWBNZLRIOLFURT-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory activity against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with BVAraU
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.59, ALogP 5.4, HBA 4, HBD 1, PSA 64.09, QED 0.3
Compound (SMILES): CC#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: UUCSGILLVJJEAR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 252.31, ALogP 3.45, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CC(C)NC(=O)OCCCc1c[nH]cn1.O.O=CC(=O)/C(O)=C/O
InChIKey: SZQMVLPRBYCBBR-XOLITGDFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 327.34
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: MDAQRCAZAXMXKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccccc2)CC1
InChIKey: HSQVZFKXMAGWDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.42, ALogP 3.09, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2cccs2)CC1
InChIKey: MTHGYQOEWSGLNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2ccsc2)CC1
InChIKey: FCNUZSYKUANYNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: JSEXLEGBBZMMOQ-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 281.4, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2cccs2)CC1
InChIKey: YCYJELCQDPWXRJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.47, ALogP 3, HBA 5, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): O=C(CCN1CCN(c2ccccc2O)CC1)c1csc2ccccc12
InChIKey: CNPYMPYNOIVAMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 366.49, ALogP 4, HBA 5, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIKey: BOOBJEJRGOYHJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.95, ALogP 4.8, HBA 4, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): N[C@H](CCc1nsnc1O)C(=O)O
InChIKey: AJASJCCJLLTPOF-GSVOUGTGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 receptor expressed in HEK cells
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 203.22, ALogP -0.41, HBA 6, HBD 3, PSA 109.33, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QJCFWBXOMSRIGT-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1024.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LLFOCGPJVJUFGJ-JWWLOPLXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1082.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CDKOMQMSEQKVBC-BGBFCPIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Concentration inhibiting [3H]propionyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1053.26
Compound (SMILES): Cc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)C(C)(C)C)CN1C
InChIKey: ZNMWUMGOSWLWOH-FDQGKXFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 339.48, ALogP 3.35, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)CC(NC/C=C/I)CC2
InChIKey: TVIKHTHPGBUJNY-LZCJLJQNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: tested for the inhibitory activity against sigma receptor rat cerebellar
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 329.18, ALogP 2.79, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2cc(C)sc2C)CC1
InChIKey: ZXCPBBDQMAZIEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 360.52, ALogP 3.62, HBA 5, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CCCN(C/C=C/I)C1COc2c(O)cccc2C1
InChIKey: ONVPKPUWGYFERX-QPJJXVBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against Dopamine D2 receptor in infected Sf9 cells
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1cc(O)ccc1CC(C#N)c1ccc(O)cc1
InChIKey: NJFCQEZGMMGGKH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 253.3, ALogP 3.26, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCC(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)O)cc1
InChIKey: ALBBEOUDFZPYNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): NC(Cc1c(SSc2[nH]c3ccccc3c2CC(N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: MCNYLFAPBYIPPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 648.86, ALogP 5.82, HBA 6, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): N[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: FLDPVLFJZMQUDO-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 225.29, ALogP 2.41, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-FERBBOLQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccc(Cl)cc1)CC2
InChIKey: DMPPIAONRCOHOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCCN(C/C=C/I)C1CCc2c(O)cccc2C1
InChIKey: LYFXQSOWXVVQIV-RUDMXATFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against Dopamine D2 receptor in infected Sf9 cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ncccn3)CC2)c2ccccc2)cc1
InChIKey: BMVWZIALIBDXGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.49, ALogP 4.83, HBA 5, HBD 0, PSA 41.49, QED 0.52
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cc(O)ccc2C1
InChIKey: AQKFTLWWZGTUKW-FPYGCLRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against Dopamine D2 receptor in infected Sf9 cells
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])N(O)C=O
InChIKey: FAEZTVRCESNVJN-NCOADZHNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.64, ALogP 1.37, HBA 9, HBD 5, PSA 205.18, QED 0.05
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ZLGCWZPPQVOQEI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 578.56, ALogP 7.35, HBA 5, HBD 1, PSA 71.25, QED 0.22
Compound (SMILES): CCN(CC)CCn1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2CCN(CC)CC)c(C(=O)NC)c2ccccc21
InChIKey: RHQWHANZNHLOIO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 702.66
Compound (SMILES): Nc1nccc(OCCCNCC2CCc3ccc(O)cc3O2)n1.O=C(O)C(=O)O
InChIKey: CUJMOQFOZVWSDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 330.39, ALogP 1.52, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: ADBHAOWZUBHQLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.45, ALogP 2.54, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CNCC2CCc3ccccc3O2)cc1
InChIKey: OOCBRGIEJONYMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 253.35, ALogP 3.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccc(F)cc1)CC2
InChIKey: HDJGXWUCCQKIKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.33, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: HZRAYMWLJLWNAA-QYZOEREBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 552.66, ALogP 1.66, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(C/C=C/I)C1COc2ccc(O)cc2C1
InChIKey: HDSARMPSJMIESZ-ZZXKWVIFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the inhibitory activity against Dopamine D3 receptor in infected Sf9 cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-NTISSMGPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): ON=C1CCCCC1
InChIKey: VEZUQRBDRNJBJY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 113.16, ALogP 1.78, HBA 2, HBD 1, PSA 32.59, QED 0.38
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O
InChIKey: ZLIOUDYFRDHHSM-IKGGRYGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.7, ALogP 0.89, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)N[N+](=O)[O-])[C@H](C)N(O)C=O
InChIKey: HUBNMJYLBBXLHV-BARDWOONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 500.58, ALogP 0.59, HBA 9, HBD 5, PSA 205.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@]1(c2ccccc2)c2cc(O)c(O)cc2C[C@@]1(C)N
InChIKey: HMBQZQRSXKUUEB-IAGOWNOFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 269.34, ALogP 2.68, HBA 3, HBD 3, PSA 66.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2csc3ccccc23)CC1
InChIKey: KDBHQIAMSKUAFX-FCDQGJHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.53, ALogP 4.3, HBA 6, HBD 1, PSA 48.3, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccncc1)CC2
InChIKey: GRUAKBIWIFRXQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 270.33, ALogP 2.27, HBA 4, HBD 2, PSA 54.38, QED 0.89
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1
InChIKey: NNTXEHYJDBNNKO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 414.51, ALogP 4.9, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)CC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: QEPSYLPDBRVKTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 283.37, ALogP 3.22, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CCC(CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): C/C(CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)=N\O
InChIKey: BBTANPTXEJOKGM-OEAKJJBVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 343.51, ALogP 5.37, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIKey: GVLIGTLAUZUYFV-WSDLNYQXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2ccccc2)cc1
InChIKey: SLDCMEISYKBOIQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.54, ALogP 4.92, HBA 5, HBD 1, PSA 71.25, QED 0.45