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: Cytostatic activity against human CEM cells assessed as inhibition of cell proliferation after 3 days by particle counter assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)nc(N2CCCCC2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1783487
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.32
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)nc(NCCc2c[nH]c3ccccc23)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1783483
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2112248
- Molecule type: Protein
- Molecular weight: 754.89
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 205.06
- LogP: 1.54
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL1790937
- Molecule type: Protein
- Molecular weight: 755.92
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 192.7
- LogP: 1.94
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(C)nc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)NCC)cc3)nc21
- Properties:
- ChEMBL ID: CHEMBL4095949
- Molecule type: Small molecule
- Molecular weight: 436.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.31
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 423; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncn(COCC)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4096679
- Molecule type: Small molecule
- Molecular weight: 438.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.54
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Steroid 17-alpha-hydroxylase/17,20 lyase
- Target type: SINGLE PROTEIN
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5290029
- Molecular weight: 306.3
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)C(c3cccnc3)=CCC12
- Properties:
- ChEMBL ID: CHEMBL3780847
- Molecule type: Small molecule
- Molecular weight: 349.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 5.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: FLuc inhibitory activity for the follow-up compounds in a cell-based translational read-through assay (72 hour incubation). (Class of assay: confirmatory)
- Target name: Luciferin 4-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Photinus pyralis

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1470568
- Molecule type: Small molecule
- Molecular weight: 289.72
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.57
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.41

## 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 1264.8; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
- Properties:
- ChEMBL ID: CHEMBL260342
- Molecule type: Small molecule
- Molecular weight: 302.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.36
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP2C9
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C
- Properties:
- ChEMBL ID: CHEMBL2419487
- Molecule type: Small molecule
- Molecular weight: 456.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 129.46
- LogP: 1.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C
- Properties:
- ChEMBL ID: CHEMBL2419485
- Molecule type: Small molecule
- Molecular weight: 476.94
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 129.46
- LogP: 2.17
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at 5HT7 receptor in guinea pig ileum assessed as inhibition of substance P-induced smooth muscle contraction at 0.5 uM in presence of 3 uM SB-269970
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2ccccc2N2CCNCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2164332
- Molecule type: Small molecule
- Molecular weight: 256.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 2.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## 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: c1ccc(-c2ccccc2N2CCNCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL494675
- Molecule type: Small molecule
- Molecular weight: 238.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Chymase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(Cn1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2381482
- Molecule type: Small molecule
- Molecular weight: 472.34
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 93.33
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCCC(CC(=O)O)n1c(=O)n(Cc2cccc3c2CC(=O)N3)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2381481
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 93.33
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate at 100 uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@]12c3c(C)cc(O)c4c(=O)n([C@@H](CC(=O)O)C(=O)O)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5411080
- Molecular weight: 661.57
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 233.03
- LogP: 1.65
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@]12c3c(C)cc(O)c4c(=O)n([C@H](C(=O)O)C(C)C)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4646823
- Molecule type: Unknown
- Molecular weight: 645.62
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 195.73
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Transcriptional enhancer factor TEF-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cc(-c3cc[nH]n3)c3cccc(-c4cccs4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4764439
- Molecule type: Unknown
- Molecular weight: 353.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 6.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1c(C(Nc2ccccc2)c2ccccc2)oc(CO)cc1=O
- Properties:
- ChEMBL ID: CHEMBL4786804
- Molecule type: Unknown
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its ability to inhibit the replication of HIV-1 virus by 50% in cell culture using XTT endpoint
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL143470
- Molecule type: Small molecule
- Molecular weight: 559.7
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 149.38
- LogP: 2.54
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CC(C)(CO)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL357009
- Molecule type: Small molecule
- Molecular weight: 575.7
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 169.61
- LogP: 1.51
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Wnt/beta-Catenin signaling in drug-tolerant human MDA-MB-231/lapatinib cells assessed as reduction in cyclin D1 mRNA level at 20 uM incubated for 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(OC(=O)CCCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1cc2c(o1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5079998
- Molecule type: Unknown
- Molecular weight: 919.38
- Heavy atoms: 65
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 188.21
- LogP: 9.22
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.09

## 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: CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5094282
- Molecule type: Unknown
- Molecular weight: 1067.11
- Heavy atoms: 73
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 150.65
- LogP: 10.67
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tyrosinase (unknown origin) using L-tyrosine as substrate assessed as oxidation of L-tyrosine at 20 uM after 15 mins
- Assay organism: Homo sapiens
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c2c(cc(O)c1CC=C(C)C)OCC(c1ccc(O)cc1O)=C2
- Properties:
- ChEMBL ID: CHEMBL5316205
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL129795
- Preferred name: ISOLIQUIRITIGENIN
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0 mM, 0 mM, 0 mM, 0 mM, 0 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
- Assay organism: Homo sapiens
- Target name: Cell division cycle 7-related protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C/C(=N/C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL3670784
- Molecule type: Small molecule
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.34
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## 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 251974

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(NCCO)cc1C
- Properties:
- ChEMBL ID: CHEMBL4114693
- Molecule type: Small molecule
- Molecular weight: 448.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.9
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine-protein kinase ATM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)nc(O)n3)c1S2
- Properties:
- ChEMBL ID: CHEMBL4868624
- Molecule type: Unknown
- Molecular weight: 407.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 67.71
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: O=c1cc(N2CCOCC2)nc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4858310
- Molecule type: Unknown
- Molecular weight: 352.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.46
- LogP: 1.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 9.7