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: Antiproliferative activity against human MDA-MB-435 cells assessed as inhibition of cell growth by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc(NC(C)C)c2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5269076
- Molecular weight: 320.82
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 685; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1nc(N)c(Cl)c(N(C)c2ccc3c(c2)CCO3)n1
- Properties:
- ChEMBL ID: CHEMBL5279800
- Molecular weight: 290.75
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.27
- LogP: 2.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells 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: CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL1828920
- Molecule type: Small molecule
- Molecular weight: 582.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 146.3
- LogP: 3.44
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.23

## 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 IC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human L02 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(CC(=O)Oc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5174639
- Molecular weight: 721.74
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 140.24
- LogP: 8.13
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 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: COc1cc(/C=C2\C(=O)OC\C2=C\c2ccc3c(c2)OCO3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4288612
- Molecule type: Small molecule
- Molecular weight: 396.4
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35170; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OC(=O)CN(C)C)c1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL4285047
- Molecule type: Small molecule
- Molecular weight: 505.95
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 92.76
- LogP: 3.12
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells at 10'-4 to 10'-3 uM using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccc(O)c3)cc2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4101285
- Molecule type: Small molecule
- Molecular weight: 394.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.51
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## 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#CCn1c(-c2ccc(C(=O)N/N=C/c3cccs3)cc2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4102310
- Molecule type: Small molecule
- Molecular weight: 384.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.28
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Hepatitis C virus (isolate Con1) genotype 1b in human Huh-7/3-1 cells assessed as reduction in NS5B protein level in golgi-derived detergent-resistant membrane at 1 uM after 72 hrs by immunoblotting analysis
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL55076
- Preferred name: MYRIOCIN
- Molecule type: Small molecule
- Molecular weight: 401.54
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 141.08
- LogP: 2.31
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.18

## 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: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1241090
- Molecule type: Small molecule
- Molecular weight: 659.82
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 187.53
- LogP: 5.88
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.06

## 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: Inhibition of recombinant wild type HIV1 reverse transcriptase using poly (A).oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cJun phosphorylation in HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: c-Jun N-terminal kinase, JNK
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1nc(C(=O)NCc2cccnc2)cc(N)c1C#N
- Properties:
- ChEMBL ID: CHEMBL209534
- Molecule type: Small molecule
- Molecular weight: 297.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.92
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCOc1nc(C(=O)NCc2ccccc2)cc(N)c1C#N
- Properties:
- ChEMBL ID: CHEMBL211195
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.03
- LogP: 1.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB1 receptor
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC1=C/C(=C\c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4440353
- Molecule type: Unknown
- Molecular weight: 288.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 6.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4414; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL127644
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from CB2 receptor
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccc(Br)cc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1765679
- Molecule type: Small molecule
- Molecular weight: 465.35
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.94
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 655; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(Br)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1765819
- Molecule type: Small molecule
- Molecular weight: 560.25
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.17
- LogP: 4.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL281140
- Molecule type: Protein
- Molecular weight: 768.87
- Heavy atoms: 55
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -1.66
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL294982
- Molecule type: Protein
- Molecular weight: 612.68
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 243.04
- LogP: -0.92
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL269671
- Preferred name: ARTEMISININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL659
- Preferred name: GALANTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 46 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccccc2)C(c2ccccc2)Oc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL2402874
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O=c1c(Cc2ccc(O)cc2)coc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1766616
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against RBEC assessed as decrease in cell viability after 24 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCc1cc(/C=C2\CSC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3952510
- Molecule type: Small molecule
- Molecular weight: 404.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 5.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: C=CCc1cc(/C=C2\CN(C3CC3)C/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3920693
- Molecule type: Small molecule
- Molecular weight: 427.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 5.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccc(O)cc3n2C)c(C(=O)Nc2ccccc2)c2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL293913
- Molecule type: Small molecule
- Molecular weight: 594.72
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 108.52
- LogP: 7.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C#N)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C#N)ccc21
- Properties:
- ChEMBL ID: CHEMBL291979
- Molecule type: Small molecule
- Molecular weight: 612.74
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.64
- LogP: 7.72
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.27