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: Cytotoxicity against human Lo1 cells
- Assay organism: Homo sapiens
- Assay cell type: Lo1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@H]1C(=O)c2ccccc2[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL497277
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## 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)=CC[C@@H]1C[C@H](O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL496250
- Preferred name: CATALPONOL
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Alkaline phosphatase, placental type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(Cl)cc(-c2cccc(C[C@@H](NC(=O)c3cc(-c4ccc(C)o4)[nH]n3)C(=O)O)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5173145
- Molecular weight: 514.37
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.45
- LogP: 5.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.29

## 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: NC(=O)CC[C@H](C(=O)Nc1cccc(Oc2ccccc2)c1)n1cc(CNC(=O)c2ccc3ncn(CC(=O)c4ccc(O)c(O)c4)c3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5190490
- Molecular weight: 688.7
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 216.58
- LogP: 4.09
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SGC7901 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)C(=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@H]2Cc4c([nH]c5ccccc45)[C@@]1(C)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4552423
- Molecule type: Unknown
- Molecular weight: 508.62
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.1
- LogP: 4.46
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## 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 5320; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL486056
- Preferred name: PROCHEATOGLOBOSIN II
- Molecule type: Small molecule
- Molecular weight: 496.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.03
- LogP: 5.65
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Kunming mouse assessed as motor impairment at 100 mg/kg, ip after 0.5 hrs by standardized rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC12NC(=O)N(CCNS(=O)(=O)c1cccs1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3410926
- Molecule type: Small molecule
- Molecular weight: 343.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 0.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL16
- Preferred name: PHENYTOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL4483629
- Molecule type: Unknown
- Molecular weight: 346.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3; comment 923978

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4094440
- Preferred name: BMS-919373
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 468.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.75
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EZH2 (unknown origin) by radiometric assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL5436066
- Molecular weight: 511.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 104.68
- LogP: 5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: CCC(C)n1cc(C)c2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL5393990
- Molecular weight: 551.69
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 104.68
- LogP: 5.57
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse J774 cells assessed as reduction in cell viability up to 16 ug/ml after 24 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CCCCC3)cc2)nc1C
- Properties:
- ChEMBL ID: CHEMBL4218331
- Molecule type: Small molecule
- Molecular weight: 379.53
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.15
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4217911
- Molecule type: Small molecule
- Molecular weight: 367.52
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.15
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Hemolytic activity against human erythrocytes after 18 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NCCCNC(=O)CNC(=O)[C@@H]3[C@@H](O)[C@H](F)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](N)[C@@H]5O)C[C@@H]3O4)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O[13CH3]
- Properties:
- ChEMBL ID: CHEMBL2147804
- Molecule type: Small molecule
- Molecular weight: 1977.32
- Heavy atoms: 139
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 36
- TPSA: 635.13
- LogP: 0.64
- Rotatable bonds: 13
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCC5)cc4)nc3c2n1
- Properties:
- ChEMBL ID: CHEMBL3314509
- Molecule type: Small molecule
- Molecular weight: 644.78
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.92
- LogP: 6.24
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCCC1)Nc1cccc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5cccc(NC(=O)CCN6CCCC6)n5)nc4c3n2)n1
- Properties:
- ChEMBL ID: CHEMBL3613674
- Molecule type: Small molecule
- Molecular weight: 700.8
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 174.44
- LogP: 4.93
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiproliferative activity against Dhcr7-deficient mouse Neuro2a cells at 500 nM
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL496
- Preferred name: HEXACHLOROPHENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 406.91
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.61
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Oc1c(Cl)cc(Cl)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1200596
- Preferred name: CHLOROXINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 214.05
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 3.25
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania major DESTO promastigotes after 72 hrs
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL450438
- Molecule type: Small molecule
- Molecular weight: 564.76
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 117.84
- LogP: 3.23
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93650; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL55
- Preferred name: PENTAMIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 2.88
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: BEL-7404 tumor cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2[nH]c(=O)c(-c3nc4cc(Cl)ccc4[nH]3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4284272
- Molecule type: Small molecule
- Molecular weight: 309.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.54
- LogP: 4.03
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38950; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an N-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in DMSO in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.01% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](c1ccc(F)c(Cl)c1)[C@]1(F)CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3955181
- Molecule type: Small molecule
- Molecular weight: 501.97
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.17
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8; comment 344247

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4CC4)nc3c2)c2cnn(C)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3961015
- Molecule type: Small molecule
- Molecular weight: 478.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.96
- LogP: 3.99
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as inhibition of relaxin-3 stimulated ERK1/2 phosphorylation preincubated for 15 mins followed by relaxin-3 addition for 5 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Relaxin-3 receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5185575
- Molecular weight: 2622.09
- Heavy atoms: 186
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 34
- TPSA: 1128.24
- LogP: -11.28
- Rotatable bonds: 84
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7820; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
- Properties:
- ChEMBL ID: CHEMBL5189833
- Molecular weight: 473.92
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 101.22
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.25