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: Inhibition of veratridine-induced depolarization in rat cerebrocortical synaptosomes using the voltage sensitive fluorescent dye Rhodamine 6G
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium channel alpha subunits; brain (Types I, II, III)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C(=C\c1ccccc1)/CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL545036
- Molecule type: Small molecule
- Molecular weight: 405.97
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Cl.O[C@@H](COc1ccccc1)CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL554228
- Molecule type: Small molecule
- Molecular weight: 439.98
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 5.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4536389
- Molecule type: Unknown
- Molecular weight: 452.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.34
- LogP: 2.92
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2190; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3c(C)c(C)cc(C)c3C)c2)c1C
- Properties:
- ChEMBL ID: CHEMBL4436270
- Molecule type: Unknown
- Molecular weight: 528.74
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.34
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 24 hrs by MTT 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: CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL290960
- Preferred name: NIFURTIMOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 106.02
- LogP: 0.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2c(C(=S)Nc2ccccc2)c2[nH]c3ccccc3n12
- Properties:
- ChEMBL ID: CHEMBL512835
- Molecule type: Small molecule
- Molecular weight: 369.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.3
- LogP: 4.72
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in BALB/c mouse assessed as mouse survival at 0.72 umol/day, po for 5 consecutive days measured on day 14 post dose
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4288789
- Molecule type: Small molecule
- Molecular weight: 590.68
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 236.19
- LogP: 1.23
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.05

## 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: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCOC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4288995
- Molecule type: Small molecule
- Molecular weight: 591.66
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 233.39
- LogP: 1.65
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4cccc(C(F)(F)F)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL67820
- Molecule type: Small molecule
- Molecular weight: 655.7
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.66
- LogP: 7.42
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN2CCCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL304067
- Molecule type: Small molecule
- Molecular weight: 609.7
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 73.47
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Target name: Histone acetyltransferase KAT2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL411644
- Molecule type: Small molecule
- Molecular weight: 523.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.68
- LogP: 5.53
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.35

## 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 Potency; value 25118.9; units nM; comment Active

## Query Molecule B
- Canonical SMILES: O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1223587
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human PC3 cells at 30 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCc2cc(C(=O)/C=C/c3ccc(C#N)cc3)c3c(c2O1)CCC(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL2335965
- Molecule type: Small molecule
- Molecular weight: 401.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.32
- LogP: 5.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)CCc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3c(c2O1)CCC(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL2335964
- Molecule type: Small molecule
- Molecular weight: 421.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 5.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-substrate-inhibitor complex
- Assay organism: Homo sapiens
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL590126
- Molecule type: Small molecule
- Molecular weight: 864.16
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 188.95
- LogP: 7.43
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL590127
- Molecule type: Small molecule
- Molecular weight: 866.18
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 188.95
- LogP: 7.35
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5195714
- Molecular weight: 502.96
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 143.65
- LogP: 1.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2137.96; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL5201013
- Molecular weight: 457.49
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 144.01
- LogP: 0.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human AKR1C4 using S-tetralol as substrate in presence of NADP by fluorescence method
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3c([N+](=O)[O-])cccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4758386
- Molecule type: Unknown
- Molecular weight: 353.29
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 135.61
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5340; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL2023820
- Molecule type: Small molecule
- Molecular weight: 308.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Calu6 after 48 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: Calu-6
- Target name: Calu-6
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2c(C)oc3c(O)c(OC)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1823147
- Molecule type: Small molecule
- Molecular weight: 372.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.36
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.16; units nM; pChEMBL 9.8

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 9.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1Cl)-c1c(c(C(=O)NC3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL386014
- Molecule type: Small molecule
- Molecular weight: 474.82
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 6.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 833; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(Cl)cc3Cl)nn(-c3ccc(Cl)cc3Cl)c1-2
- Properties:
- ChEMBL ID: CHEMBL386858
- Molecule type: Small molecule
- Molecular weight: 503.22
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 7.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL1089560
- Molecule type: Small molecule
- Molecular weight: 587.28
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 269.9
- LogP: -0.2
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4585872
- Molecule type: Unknown
- Molecular weight: 551.13
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 223.37
- LogP: -1.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant ITK by DELFIA assay
- Target name: Tyrosine-protein kinase ITK/TSK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL460824
- Molecule type: Small molecule
- Molecular weight: 466.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 134.11
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL483581
- Molecule type: Small molecule
- Molecular weight: 484.49
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 134.11
- LogP: 3.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MOLT4 cells at 50 uM after 24 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CSc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL596656
- Molecule type: Small molecule
- Molecular weight: 397.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.59
- LogP: 7.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## 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: CC(C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL597845
- Preferred name: SALERMIDE
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.69
- LogP: 6.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1