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: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL426252
- Molecule type: Small molecule
- Molecular weight: 453.37
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 4.72
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CCN(CC)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL360811
- Molecule type: Small molecule
- Molecular weight: 460.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.91
- LogP: 5.54
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL3408213
- Molecule type: Small molecule
- Molecular weight: 421.93
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## 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: NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1673059
- Molecule type: Small molecule
- Molecular weight: 274.15
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.22
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: WD repeat-containing protein 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)C(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)C4)cc3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5184488
- Molecular weight: 1160.33
- Heavy atoms: 82
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 246.09
- LogP: 5
- Rotatable bonds: 26
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5186486
- Molecular weight: 913.04
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 180.07
- LogP: 5.92
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Fungicidal activity against Aspergillus niger after 48 hrs
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(F)cc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL1814451
- Molecule type: Small molecule
- Molecular weight: 272.23
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.85
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## 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: O=C1/C(=C/c2ccccc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL382905
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus MraY using UDPMurNAc-dansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence method
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2048826
- Molecule type: Small molecule
- Molecular weight: 727.73
- Heavy atoms: 52
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 303.3
- LogP: -2.71
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/CC(O)[C@H](n2ccc(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL4746076
- Molecule type: Unknown
- Molecular weight: 711.73
- Heavy atoms: 51
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 283.07
- LogP: -1.68
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL-2 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-2
- Target name: SK-MEL-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL383749
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19520; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Neuropeptide Y receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NS(C)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1
- Properties:
- ChEMBL ID: CHEMBL2012728
- Molecule type: Small molecule
- Molecular weight: 484.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.22
- LogP: 4.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## 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: CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3236549
- Preferred name: JNJ-39758979
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 221.31
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 0.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MST
- Label type: binary
- Binary semantics: toxic
- Assay description: Mean survival time of rats after skin allograft (intraperitoneal administration) at 10 mg/kg; toxic - animals died
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCC(N)(CO)CO
- Properties:
- ChEMBL ID: CHEMBL138862
- Molecule type: Small molecule
- Molecular weight: 343.6
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 5.32
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## 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 MST; comment Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(N)(CO)CO
- Properties:
- ChEMBL ID: CHEMBL139031
- Molecule type: Small molecule
- Molecular weight: 301.51
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.15
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1c2ccccc2-c2c(n(C)c3ccccc23)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL486300
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 25.24
- LogP: 3.99
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: O=C1NCc2ccccc2-c2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL525978
- Molecule type: Small molecule
- Molecular weight: 248.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 3.08
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant His-MBP-tagged RBP4 (19 to 201 residues) expressed in Escherichia coli BL21(DE3)pLysS using biotin-aminohexanoic acid-CPSSHSSLTERHKILHRLLQEGSPS-CONH2 peptide as substrate assessed as dissociation constant preincubated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
- Assay organism: Homo sapiens
- Target name: Retinol-binding protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCOCC2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL1802454
- Molecule type: Small molecule
- Molecular weight: 369.55
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 5.38
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 131; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(N(C)C)cc2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL1802450
- Molecule type: Small molecule
- Molecular weight: 418.63
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 7.22
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells assessed as inhibition of cell proliferation incubated for 18 hrs followed by MTT addition for 4 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)(O)OCCSC(=S)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3331179
- Molecule type: Small molecule
- Molecular weight: 495.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 7.72
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28880; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)(O)OCCSC(=S)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3331180
- Molecule type: Small molecule
- Molecular weight: 509.76
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 8.11
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]9-cis-RA binding to mouse Retinoid X receptor RXR beta
- Assay organism: Mus musculus
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL89331
- Molecule type: Small molecule
- Molecular weight: 352.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL705
- Preferred name: ALITRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiosteoarthritis activity in bovine articular chondrocytes assessed as induction of aggrecan mRNA expression at 10 uM after 5 days by Northern blot analysis relative to control
- Assay organism: Bos taurus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[N+](CC)(CC)CCCNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C.[I-]
- Properties:
- ChEMBL ID: CHEMBL1081371
- Molecule type: Small molecule
- Molecular weight: 523.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: -1.07
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.26

## 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[N+](C)(C)CCCNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C.[I-]
- Properties:
- ChEMBL ID: CHEMBL1082091
- Molecule type: Small molecule
- Molecular weight: 495.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: -1.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells incubated in presence of MgCl2 by ITC assay
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C
- Properties:
- ChEMBL ID: CHEMBL4565370
- Molecule type: Unknown
- Molecular weight: 558.61
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 135.34
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## 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: Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL2180727
- Molecule type: Small molecule
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.23
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nano-Luc fused JNK2 (unknown origin) expressed in HEK293T cells pretreated for 3 hrs followed by K5-tarcer addition and measured after 1 hr by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(C(=O)c2ccc(NC(=O)CCCN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL5436581
- Molecular weight: 602.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.76
- LogP: 5.31
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL2216824
- Molecule type: Small molecule
- Molecular weight: 507.6
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.14
- LogP: 4.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.34