jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Cathepsin G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4090785
- Molecule type: Small molecule
- Molecular weight: 1487.68
- Heavy atoms: 107
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 531.5
- LogP: -1.38
- Rotatable bonds: 41
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3347578
- Molecule type: Protein
- Molecular weight: 1427.58
- Heavy atoms: 102
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 19
- TPSA: 551.73
- LogP: -3.63
- Rotatable bonds: 40
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OE21 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OE21
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(-c3ccc[nH]3)c(C3CC(=O)N(C)C3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2041926
- Molecule type: Small molecule
- Molecular weight: 323.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.19
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2041912
- Molecule type: Small molecule
- Molecular weight: 305.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.6
- LogP: 2.47
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in basal mean arterial blood pressure anesthetized SHR rat at 10 mg/kg, iv
- Assay organism: Rattus norvegicus
- Assay tissue: Arterial blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@H]5CC[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43
- Properties:
- ChEMBL ID: CHEMBL472220
- Molecule type: Small molecule
- Molecular weight: 456.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.77
- LogP: 1.55
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.67

## 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: COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@@H]5C[C@@H](OC)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@H]6O5)[C@H]43
- Properties:
- ChEMBL ID: CHEMBL516053
- Preferred name: KOPSIDINE A
- Molecule type: Small molecule
- Molecular weight: 486.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107
- LogP: 1.17
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli at 0.5% (w/v) concentration by after 24 hrs by disc diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c(Cl)c(C=O)c(/C=C/O)nc12
- Properties:
- ChEMBL ID: CHEMBL390688
- Molecule type: Small molecule
- Molecular weight: 247.68
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## 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: O=Cc1c(/C=C/O)nc2ccccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL242058
- Molecule type: Small molecule
- Molecular weight: 233.65
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against glutamate induced toxicity in human SH-SY5Y cells assessed as effect on cell survival rate at 10 to 20 uM preincubated for 1 hr with compound followed by co-incubation with glutamate and measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Br)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL5435836
- Molecular weight: 438.25
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 135.65
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## 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: Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5429305
- Molecular weight: 424.33
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 198.14
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOc1c(OC)cc2c3c1-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
- Properties:
- ChEMBL ID: CHEMBL4632872
- Molecule type: Unknown
- Molecular weight: 412.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 511; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: C#CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
- Properties:
- ChEMBL ID: CHEMBL4636165
- Molecule type: Unknown
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 4.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of SREBP in mouse assessed as reduction in ACC1 mRNA level in liver at 10 mg/kg, ip administered once daily for 4 days by RT-PCR analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccccc3)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4851466
- Molecule type: Unknown
- Molecular weight: 472.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 6.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.46

## 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: C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccc(F)cc4)n3)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4876668
- Molecule type: Unknown
- Molecular weight: 490.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 6.44
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans CAAL93 infected in Swiss mouse assessed as reduction in kidney fungal burden at 10 mg/kg, po after 14 days
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)n3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4746195
- Molecule type: Unknown
- Molecular weight: 492.49
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.47
- LogP: 3.19
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## 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: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was measured on mu opioid receptor
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL216640
- Molecule type: Protein
- Molecular weight: 1361.67
- Heavy atoms: 97
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 590.77
- LogP: -5.01
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.65; units nM; pChEMBL 9.19

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL506821
- Molecule type: Small molecule
- Molecular weight: 1388.73
- Heavy atoms: 99
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 16
- TPSA: 557.25
- LogP: -2.46
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against DDD-107498 resistant Plasmodium falciparum Dd2 harboring eEF2 Y86N mutant assessed as reduction in parasite growth incubated for 72 hrs by [3H]-hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4091762
- Preferred name: CABAMIQUINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 3.7
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: O=C(CNc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5557730
- Molecular weight: 462.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 3.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of 117-bp DNA (unknown origin) alkylation incubated for 5 mins to 24 hrs by gel shift assay
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c2c(cc3c1c(=O)c1cc4ccccc4nc1n3C)OC(C)(C)[C@@H](OC(C)=O)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3359744
- Molecule type: Small molecule
- Molecular weight: 490.51
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.95
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL3359739
- Molecule type: Small molecule
- Molecular weight: 604.58
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 6.1
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Bone morphogenetic protein receptor type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL482967
- Preferred name: CYC-116
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 368.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.19
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## 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 Kd; relation =; value 14377; units nM; pChEMBL 4.84; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12
- Properties:
- ChEMBL ID: CHEMBL4289017
- Preferred name: PF-03814735
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 474.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.25
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PANC1 cells expressing mdr1, mrp1, mrp2, lrp genes after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL539891
- Molecule type: Small molecule
- Molecular weight: 861.88
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 3.63
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.85; units nM; pChEMBL 8.23

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM2A (unknown origin) expressed in Escherichia coli using Biotin H3 (28 to 48 residues) Me2 KDM2A Cognate Ligande/10 uM alpha-ketoglutarate as substrate/cofactor preincubated for 15 mins followed by substrate addition measured after 30 mins by alphascreen assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL3775380
- Molecule type: Small molecule
- Molecular weight: 302.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.75
- LogP: 1.74
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1
- Properties:
- ChEMBL ID: CHEMBL3775867
- Molecule type: Small molecule
- Molecular weight: 339.31
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.55
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.12