jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Membrane-protective activity in mouse erythrocytes assessed as inhibition of H2O2-induced hemolysis at 10 to 30 uM pre-incubated for 30 mins before H2O2 injection and measured 5 hrs post H2O2 injection
- Assay organism: Mus musculus
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1c(O)cc2oc3c(CN4CCCCC4)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL3393399
- Molecule type: Small molecule
- Molecular weight: 507.63
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.37
- LogP: 6.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.26

## 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: COc1c(O)cc2oc3c(CN4CCOCC4)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL3393398
- Molecule type: Small molecule
- Molecular weight: 509.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.6
- LogP: 4.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human ASPC1 cells assessed as cell growth inhibition incubated for 6 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5174124
- Molecular weight: 899.56
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 146.6
- LogP: 8.76
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2610; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor C278S mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL336296
- Preferred name: URIDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 484.14
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 264.37
- LogP: -2.5
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2090; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL339385
- Preferred name: DIADENOSINE TETRAPHOSPHATE
- Molecule type: Small molecule
- Molecular weight: 836.39
- Heavy atoms: 53
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 23
- TPSA: 433.97
- LogP: -2.45
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against A549 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL228161
- Molecule type: Small molecule
- Molecular weight: 283.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.68
- LogP: -0.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL359164
- Preferred name: TROXACITABINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 213.19
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.6
- LogP: -1.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Ovulation-inducing activity in androgen-sterilized constant-estrus rat at 0 ug, iv
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
- Properties:
- ChEMBL ID: CHEMBL3249020
- Molecule type: Small molecule
- Molecular weight: 1273.42
- Heavy atoms: 92
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 484.16
- LogP: -2.47
- Rotatable bonds: 31
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
- Properties:
- ChEMBL ID: CHEMBL3249023
- Molecule type: Small molecule
- Molecular weight: 1326.49
- Heavy atoms: 96
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 489.09
- LogP: -1.98
- Rotatable bonds: 31
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Prolyl 4-hydroxylase activity in cultured embryonic chick tendon cells; NA=Not active
- Assay organism: Gallus gallus
- Target name: Transmembrane prolyl 4-hydroxylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2ccc(C(=O)O)nc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL353379
- Molecule type: Small molecule
- Molecular weight: 302.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.75
- LogP: 2.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.88

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C(=O)Nc2ccc(C(=O)O)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL165333
- Molecule type: Small molecule
- Molecular weight: 285.3
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.53
- LogP: 2.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in buffer at 37 degC at pH 6.8 after 3 hrs in presence of pancreatin
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1nc(O)c2c[nH]nc2n1
- Properties:
- ChEMBL ID: CHEMBL154781
- Molecule type: Small molecule
- Molecular weight: 150.14
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.69
- LogP: 0.37
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCCc1nc(O)c2c[nH]nc2n1
- Properties:
- ChEMBL ID: CHEMBL316254
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.69
- LogP: 1.01
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus infected in Huh-7 cells assessed as inhibition of HCV replicon by replicon assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CN(C)CC1COc2ccc3nc4n(c3c2C1)CC(CN(C)C)CN4
- Properties:
- ChEMBL ID: CHEMBL223720
- Molecule type: Small molecule
- Molecular weight: 343.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.56
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1c(N)nc2ccc3c(c21)CC(CN(C)C)CO3
- Properties:
- ChEMBL ID: CHEMBL223608
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.55
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against 1A9 ovarian cancer cells
- Assay organism: Homo sapiens
- Assay cell type: 1A9
- Target name: 1A9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(CC=C(C)C)[C@]2(OC(=O)C3=C[C@]4(OC)C[C@H]5C(C)(C)OC(CC=C(C)C)(C4=O)[C@]35O2)C(=O)C2=C1C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL2368467
- Molecule type: Small molecule
- Molecular weight: 606.71
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 106.59
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CO[C@@]12C=C3C(=O)O[C@]4(O[C@]35[C@@H](C1)C(C)(C)OC5(CC=C(C)C)C2=O)C(=O)C1=C(C=CC(C)(C)O1)C(=O)C4CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL2368465
- Preferred name: 1-O-METHYLLATERIFLORONE
- Molecule type: Small molecule
- Molecular weight: 592.69
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 114.43
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.01% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C)nn1-c1cc(C(=O)O)ccn1
- Properties:
- ChEMBL ID: CHEMBL4285308
- Molecule type: Small molecule
- Molecular weight: 233.23
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 1.28
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 624029

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccnc(-n2nc(-c3ccccc3F)cc2O)c1
- Properties:
- ChEMBL ID: CHEMBL4288830
- Molecule type: Small molecule
- Molecular weight: 299.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.24
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Leishmania spp. trypanothione reductase by surface plasmon resonance analysis
- Assay organism: Leishmania sp.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OCC#C)c1
- Properties:
- ChEMBL ID: CHEMBL4162285
- Molecule type: Small molecule
- Molecular weight: 334.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4161584
- Molecule type: Small molecule
- Molecular weight: 367.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 4.84
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tau-tubulin kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL127907
- Molecule type: Small molecule
- Molecular weight: 297.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.5
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 240; units nM; pChEMBL 6.62
- type Kd; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
- Properties:
- ChEMBL ID: CHEMBL4517951
- Molecule type: Unknown
- Molecular weight: 347.17
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: Acetyl-coenzyme A synthetase, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccc(OC(F)F)cc2)c2ccccc2F)n3CC)n1
- Properties:
- ChEMBL ID: CHEMBL4850648
- Molecule type: Unknown
- Molecular weight: 581.55
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.21
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.01; units nM; pChEMBL 11

## Query Molecule B
- Canonical SMILES: CCc1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccccc2)n3CC)o1
- Properties:
- ChEMBL ID: CHEMBL4873965
- Molecule type: Unknown
- Molecular weight: 497.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.3
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability after 72 hrs by calcein AM staining based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14420; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(S(C)(=O)=O)nc12
- Properties:
- ChEMBL ID: CHEMBL3775606
- Molecule type: Small molecule
- Molecular weight: 422.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.52
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.94