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: Inhibition of dynamin 1-mediated synaptic vesicle endocytosis in Sprague-Dawley rat synaptosomes assessed as uptake of FM 4-64 dye after 30 mins by automated acquisition and analysis system
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Dynamin-1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=c1oc2cc(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)cc2oc1=N
- Properties:
- ChEMBL ID: CHEMBL1096801
- Molecule type: Small molecule
- Molecular weight: 448.44
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 172.64
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66100; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N
- Properties:
- ChEMBL ID: CHEMBL1098764
- Molecule type: Small molecule
- Molecular weight: 480.43
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 213.1
- LogP: 1.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse MPC-5 cells assessed as inhibition of cell growth at 50 uM incubated for 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: MPC-5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL348475
- Preferred name: TARIQUIDAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 646.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.37
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 MRA-285 infected in human red blood cells assessed as suppression of parasitemia after 72 hrs by SYBR Green I-based fluorescence method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1cc2[nH]c(C)c(-c3ccc(Oc4ccccc4)cc3)c(=O)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL3261729
- Molecule type: Small molecule
- Molecular weight: 375.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 5.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(=O)c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3261734
- Molecule type: Small molecule
- Molecular weight: 426.3
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 6.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pTGI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human OVCAR3 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2c(=O)s1
- Properties:
- ChEMBL ID: CHEMBL3127831
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 4.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## 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 pTGI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
- Properties:
- ChEMBL ID: CHEMBL3127830
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Dark toxicity in human PC-3 cells assessed as reduction in cell viability at 150 uM incubated under dark for 2 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: O=[N+]([O-])c1ccc(-c2ccc(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5204585
- Molecular weight: 393.42
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.29
- LogP: 1.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(-c2ccc(SCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5208005
- Molecular weight: 451.5
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.52
- LogP: 1.56
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP 90-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCNC(=O)Cc3ccc4c(c3)C(C)(C)C3=[N+]4CCC4OC5CCN6C(=C5C=C34)C(C)(C)c3cc(S(=O)(=O)[O-])ccc36)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL2419341
- Molecule type: Unknown
- Molecular weight: 1159.41
- Heavy atoms: 83
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 268.06
- LogP: 6.32
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2419342
- Molecule type: Small molecule
- Molecular weight: 859.68
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 199.88
- LogP: 6.55
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse 3T3L1 adipocytes assessed as decrease in cell viability at 10 uM after 2 to 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(O)c1COCCC(C)C)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3911498
- Molecule type: Small molecule
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: COc1c2c(cc3c1C(=O)c1ccccc1C3=O)OC(C)(C)OC2
- Properties:
- ChEMBL ID: CHEMBL3964000
- Molecule type: Small molecule
- Molecular weight: 324.33
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 3.12
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARalpha ligand binding domain by FRET assay
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(OC)cc3)c2C(=O)Nc2ccc(C(=O)OC)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL487087
- Molecule type: Small molecule
- Molecular weight: 551.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.27
- LogP: 4.49
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1
- Properties:
- ChEMBL ID: CHEMBL491039
- Molecule type: Small molecule
- Molecular weight: 452.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.48
- LogP: 4.15
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NE
- Label type: binary
- Binary semantics: activity
- Target name: P2Y purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL606240
- Molecule type: Small molecule
- Molecular weight: 393.32
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 186.07
- LogP: -1.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.23

## 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 NE; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL133463
- Preferred name: PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
- Molecule type: Small molecule
- Molecular weight: 505.21
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 269.9
- LogP: -1.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] UR-MK300 from human neurotensin receptor 2 in HEK293 cells homogenate incubated in dark after 30 mins by liquid scintillation counter analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neurotensin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4592541
- Molecule type: Unknown
- Molecular weight: 1920.07
- Heavy atoms: 133
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 21
- TPSA: 582.08
- LogP: 7.04
- Rotatable bonds: 47
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.24; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4537266
- Molecule type: Unknown
- Molecular weight: 1886.11
- Heavy atoms: 130
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 22
- TPSA: 599.15
- LogP: 5.66
- Rotatable bonds: 48
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP-4 assessed as cleavage of substrate using H-Gly-Pro-AMC chromogenic substrate after 10 mins by double beam spectrophotometer
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL1761683
- Molecule type: Small molecule
- Molecular weight: 356.51
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.01
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.52

## 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 35600; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1761685
- Molecule type: Small molecule
- Molecular weight: 462.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 6.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in H2S level in human SH-SY5Y cells at 20 uM after 3 hrs by HSip-1 probe-based fluorescence 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: O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2cssc2=S)cc1
- Properties:
- ChEMBL ID: CHEMBL3596574
- Molecule type: Small molecule
- Molecular weight: 387.6
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 29.1
- LogP: 5.9
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## 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: CC12CC3CC(C)(C1)CC(NC(=O)c1ccc(-c4cssc4=S)cc1)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL3596573
- Molecule type: Small molecule
- Molecular weight: 415.65
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 29.1
- LogP: 6.68
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human topoisomerase 1-mediated DNA cleavage assessed as accumulation of nicked DNA by ethidium bromide staining based electrophoregram
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3426918
- Molecule type: Small molecule
- Molecular weight: 308.51
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.66
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: O=C(O)CCC/C=C\CC/C=C\Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3426919
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.38
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse NIH/3T3 cells after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4169417
- Molecule type: Small molecule
- Molecular weight: 578.67
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.95
- LogP: 8.55
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.18

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92860; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc(C(c3c[nH]c4ccc([N+](=O)[O-])cc34)c3c(C)[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4171461
- Molecule type: Small molecule
- Molecular weight: 561.65
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.4
- LogP: 9.05
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
- Assay organism: Macaca mulatta
- Assay cell type: CHO
- Target name: Histamine receptor H3
- Target type: SINGLE PROTEIN
- Target organism: Macaca mulatta

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCCO1
- Properties:
- ChEMBL ID: CHEMBL2441643
- Molecule type: Small molecule
- Molecular weight: 357.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.33; units nM; pChEMBL 8.13

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CCC(N2CCCC2C)C1
- Properties:
- ChEMBL ID: CHEMBL2441652
- Molecule type: Small molecule
- Molecular weight: 383.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.18