jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Ubiquitin carboxyl-terminal hydrolase isozyme L1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3233809
- Molecule type: Small molecule
- Molecular weight: 429.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL1173044
- Molecule type: Small molecule
- Molecular weight: 416.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HaCaT cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(Cl)c(C)c2c(c1Cl)OC(=O)c1c(cc(O)c(Cl)c1C)O2
- Properties:
- ChEMBL ID: CHEMBL1079485
- Preferred name: DECHLORODEPLOICIN
- Molecule type: Small molecule
- Molecular weight: 389.62
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 5.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(O)C4=C(O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL1075971
- Preferred name: SECALONIC ACID D
- Molecule type: Small molecule
- Molecular weight: 640.59
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 229.74
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium vivax HGPRT by spectrophotometry
- Assay organism: Plasmodium vivax
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5573402
- Molecular weight: 494.34
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 234.19
- LogP: -1.39
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.17

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

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

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2[C@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5591537
- Molecular weight: 494.34
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 234.19
- LogP: -1.39
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human DU145 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([O-])C(F)(F)F.O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
- Properties:
- ChEMBL ID: CHEMBL553245
- Preferred name: DISCORHABDIN L
- Molecule type: Small molecule
- Molecular weight: 465.41
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.33
- LogP: -0.62
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## 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=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1
- Properties:
- ChEMBL ID: CHEMBL1086886
- Preferred name: 1-DEBROMODISCORHABDIN B
- Molecule type: Small molecule
- Molecular weight: 335.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.32
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of fluorescent tracer from N-terminus of human RIPK2 expressed in HEK293T cells upto 10 uM after 2 hrs by NanoBRET target engagement assay
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3425865
- Molecule type: Small molecule
- Molecular weight: 387.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 65.94
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## 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: COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4462395
- Molecule type: Unknown
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Hep 3B2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)N/N=C/c2ccccc2O)c(=O)c2cc(F)c(N3CCNCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL4639804
- Molecule type: Unknown
- Molecular weight: 437.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 98.96
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL464007
- Preferred name: BROUSSOFLAVONOL F
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of Escherichia coli BL21 up to 100 uM after 3 to 20 hrs by spectrophotometric analysis
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccco1)c1nnnn1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4469270
- Molecule type: Unknown
- Molecular weight: 442.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.86
- LogP: 3.17
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.32

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29292
- Preferred name: UBENIMEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 308.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: 0.53
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PHD2 at 293K temperature by solvent relaxation technique
- Assay organism: Homo sapiens
- Target name: Egl nine homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1cs/c(=N\C(=O)S(=O)(=O)c2ccc3ccccc3c2)n1O
- Properties:
- ChEMBL ID: CHEMBL570655
- Molecule type: Small molecule
- Molecular weight: 392.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 126.03
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: O=C(O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL576
- Preferred name: SUCCINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 118.09
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: -0.06
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone deacetylase 2 (HDAC2) from nuclear extraction of K562 erythroleukemia cells.
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Histone deacetylase (HDAC1 and HDAC2)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL112211
- Molecule type: Small molecule
- Molecular weight: 290.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 2.28
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 338; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: COC(=O)C(=O)CCCCCCCOc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL432243
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.82
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
- Properties:
- ChEMBL ID: CHEMBL4177443
- Molecule type: Small molecule
- Molecular weight: 370.36
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 135.29
- LogP: 1.7
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
- Properties:
- ChEMBL ID: CHEMBL22025
- Molecule type: Small molecule
- Molecular weight: 428.39
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 161.59
- LogP: 1.41
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells after 3 days
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2CCC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F
- Properties:
- ChEMBL ID: CHEMBL3588968
- Molecule type: Small molecule
- Molecular weight: 450.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3005.3; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F
- Properties:
- ChEMBL ID: CHEMBL3589383
- Molecule type: Small molecule
- Molecular weight: 493.44
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.87
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production after 24 hrs by Griess method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(OC/C=C(\C)CCC=C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2380370
- Molecule type: Small molecule
- Molecular weight: 489.57
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 155.68
- LogP: 3.12
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81180; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)/C=C/c1ccc(OCC=C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2380365
- Molecule type: Small molecule
- Molecular weight: 447.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 155.68
- LogP: 1.79
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells
- Assay cell type: HeLa
- Target name: Solute carrier family 22 member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL1294
- Preferred name: QUINIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17500; units nM; pChEMBL 4.76; comment inhibitor [Ki=17.5uM]

## Query Molecule B
- Canonical SMILES: C[n+]1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL311617
- Molecule type: Small molecule
- Molecular weight: 170.24
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 2.18
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.08
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells incubated for 5 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(=O)CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C[C@H](C)CCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO
- Properties:
- ChEMBL ID: CHEMBL4464926
- Molecule type: Unknown
- Molecular weight: 1232.7
- Heavy atoms: 87
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 331.54
- LogP: 4.79
- Rotatable bonds: 45
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## 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 IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCCCCC[C@@H](C)C[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCCC(O)CCCC)NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO
- Properties:
- ChEMBL ID: CHEMBL4590437
- Molecule type: Unknown
- Molecular weight: 1206.67
- Heavy atoms: 85
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 334.7
- LogP: 3.8
- Rotatable bonds: 43
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in importin subunit alpha2 expression in human Glioma (G22) patient derived xenograft cells at 5 uM for 2 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: Glioma cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3628032
- Molecule type: Small molecule
- Molecular weight: 378.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## 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: C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL2062865
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1