jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human cytomegalovirus (AD169) strain(HCMV)
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL106392
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2N(COCc2ccccc2)S(=O)(=O)N1COCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL105285
- Molecule type: Small molecule
- Molecular weight: 438.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.15
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed in HEK293 cells. The cell pellet (20 g) was harvested and lysed in 100 mL of lysis buffer (20 mM Tris-HCl pH 7.5 at room temperature, 137 mM NaCl, 10% glycerol, 1 mM DTT, 1% (v/v) Tween-20, 0.1% (v/v) NP-40, complete protease inhibitor cocktail tablets, phosphatase inhibitor cocktail tablets, 2 mM MgCl2, 0.2 mM EDTA, and 1 mM ATP). After sonication and centrifugation, the supernatant was incubated at 4° C. for 3 hours with 1 mL of anti-FLAG resin (Sigma catalog #A2220) that had been pre-equilibrated in buffer A (20 mM Tris-HCl pH 7.5 at room temperature, 137 mM NaCl, 10% glycerol, 1 mM DTT, 2 mM MgCl2, and 0.2 mM EDTA). The sample was loaded into a column, and then washed with buffer A three times. Protein was subsequently eluted with 2 ml of buffer B (buffer A+200 μg/ml 3×FLAG peptide).The ability of new chemical matter to inhibit the ATR catalytic activity in this ATR/ATRIP complex was assessed using a Caliper-based assay. A 2× enzyme solution (i.e., 4 nM enzyme) was prepared using 1× Kinase Reaction Buffer (25 mM HEPES pH 8, 0.01% Brij-35, 10 mM MnCl2, and 1 mM DTT). A 2× peptide solution was then prepared consisting of 10 uM FAM-labeled RAD17 peptide (GL Biochem, catalog #524315) in 1× Kinase Reaction Buffer supplemented with 2 μM ATP. 10 μL of the 2× enzyme solution was transferred to an assay plate containing 60 nL of test compound (from a 3× serial dilution) in 100% DMSO. Following a 30 minute incubation at 28° C., 10 μL of the 2× peptide solution was then transferred to the same assay plate. The reaction was allowed to incubate at 28° C. for 6 hours. After adding 30 μL of stop buffer (100 mM HEPES pH 7.5, 0.01% Brij-35, 0.2% Coating-3 Reagent (PerkinElmer, catalog # PN760050), and 50 mM EDTA), data were collected on a Caliper instrument.
- Target name: ATR/ATRIP
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-n2cnc3ccccc32)n1
- Properties:
- ChEMBL ID: CHEMBL5885586
- Molecular weight: 412.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 85.5
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4; comment 821339

## Query Molecule B
- Canonical SMILES: C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-n2ccnc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL5942818
- Molecular weight: 370.87
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 85.5
- LogP: 1.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of SHP1 activation in human PLC5 cell lysate at 10 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: PLC5
- Target name: Tyrosine-protein phosphatase non-receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2063215
- Preferred name: SC-43
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 431.8
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.15
- LogP: 6.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2cccc(NCc3cccc(OC(F)(F)F)c3)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL2063225
- Molecule type: Small molecule
- Molecular weight: 417.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length EGFR expressed in baculovirus expression system assessed as decrease in transfer of gamma-phosphate from ATP onto tyrosine residue of biotinylated peptide substrate preincubated for 1 hr followed by substrate addition measured after 90 mins by HTRF method
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4ccc(F)cc4Cl)c3)nc3ccccn23)n1
- Properties:
- ChEMBL ID: CHEMBL3905921
- Molecule type: Small molecule
- Molecular weight: 731.28
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.92
- LogP: 8.71
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
- Properties:
- ChEMBL ID: CHEMBL3934556
- Molecule type: Small molecule
- Molecular weight: 807.93
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 137.3
- LogP: 6.68
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: BALB/3T3
- Target name: BALB/3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)On2nnc3ccccc32)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2207532
- Molecule type: Small molecule
- Molecular weight: 868.12
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 180.92
- LogP: 6.5
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31900; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological activity using the frog skin (Rana pipiens) assay. The value indicates prolonged biological activity
- Assay organism: frog
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL406021
- Molecule type: Protein
- Molecular weight: 1038.22
- Heavy atoms: 75
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 11
- TPSA: 384.76
- LogP: -0.69
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.06; units nM; pChEMBL 10.22

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)N(CC(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL427615
- Molecule type: Small molecule
- Molecular weight: 1277.5
- Heavy atoms: 92
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 15
- TPSA: 468.47
- LogP: -1.92
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LoVo cells assessed as reduction in cell viability incubated for 5 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1COCCN1c1cc([C@]2(O)C[C@H]3CC[C@@H](C2)O3)c2cnn(-c3cc[nH]n3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5095260
- Preferred name: CAMONSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 410.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.32
- LogP: 1.9
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4650286
- Preferred name: M4344
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 541.56
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 134.22
- LogP: 1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA at 20 uM by UV spectrometry analysis
- Assay organism: Bos taurus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12.Cl
- Properties:
- ChEMBL ID: CHEMBL1831016
- Molecule type: Small molecule
- Molecular weight: 451.06
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 5.68
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCn1c2ccccc2c2ccnc(CNCCCN(CC)CC)c21.Cl
- Properties:
- ChEMBL ID: CHEMBL1830998
- Molecule type: Small molecule
- Molecular weight: 403.01
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 5.23
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against PCFT-null Chinese hamster R2 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
- Assay organism: Cricetulus griseus
- Assay cell type: R2
- Target name: R2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3628344
- Molecule type: Small molecule
- Molecular weight: 447.47
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.12
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 355; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3628346
- Molecule type: Small molecule
- Molecular weight: 447.47
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.12
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C(CCc2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C1
- Properties:
- ChEMBL ID: CHEMBL1170809
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: O=C1C=C(/C=C/c2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C1
- Properties:
- ChEMBL ID: CHEMBL452184
- Preferred name: OBOLACTONE
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nuclear pore complex protein Nup93
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1554.37; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: MAP kinase-activated protein kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
- Properties:
- ChEMBL ID: CHEMBL1614725
- Preferred name: TAK-285
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 547.97
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.3
- LogP: 5.92
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL522892
- Preferred name: DOVITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 392.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.04
- LogP: 2.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human MGC-803 cells assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Oc1cc(-c2cnc3cc(-c4cnn(C)c4)ccn23)sc1C(N)=O)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL5288317
- Molecular weight: 461.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.44
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3520; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CC(Oc1cc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5278093
- Molecular weight: 680.75
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.98
- LogP: 7.76
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay relative to control
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4593504
- Molecule type: Unknown
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)NCCCCCN1CCc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL4439118
- Molecule type: Unknown
- Molecular weight: 289.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 2.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0