jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein phosphatase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL15594
- Preferred name: ARACHIDONIC ACID
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.22
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 78000; units nM; pChEMBL 4.11
- type EC50; relation =; value 77590; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: N=c1oc2cc(F)cc(F)c2cc1C(N)=S
- Properties:
- ChEMBL ID: CHEMBL5593159
- Molecular weight: 240.23
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.01
- LogP: 1.82
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Opioid receptors; mu and delta
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL1237164
- Preferred name: NALTRINDOLE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 450.97
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.5; units nM; pChEMBL 8.26
- type Ki; relation =; value 3.47; units nM; pChEMBL 8.46

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL2151246
- Molecule type: Small molecule
- Molecular weight: 757.37
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 167.2
- LogP: 3.51
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1c2ccccc2NCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL64839
- Molecule type: Small molecule
- Molecular weight: 445.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 5.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## 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 Ki; relation =; value 39.81; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC1c2ccccc2N(C)C(=O)CN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL64698
- Molecule type: Small molecule
- Molecular weight: 473.42
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.86
- LogP: 5.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of hypothermia in mouse at 0.3 and 3 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3627723
- Molecule type: Small molecule
- Molecular weight: 532.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.27
- LogP: 6.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## 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: CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3627950
- Molecule type: Small molecule
- Molecular weight: 518.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.27
- LogP: 5.67
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aspartate--tRNA ligase, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 56.37; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
- Assay organism: Homo sapiens
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2208021
- Molecule type: Small molecule
- Molecular weight: 441.58
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.79
- LogP: 5.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2208020
- Molecule type: Small molecule
- Molecular weight: 427.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.79
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human EXOC4 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Exocyst complex component 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 48.76; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against NQO1-deficient human A549 cells assessed as reduction in cell viability pretreated with DIC followed by compound addition and incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL15192
- Preferred name: LAPACHONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.75
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## 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 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1C)-c1oc(CN3CCN(C)CC3)c(C)c1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4851846
- Molecule type: Unknown
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.76
- LogP: 3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCl)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL67532
- Molecule type: Small molecule
- Molecular weight: 399.88
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL68446
- Molecule type: Small molecule
- Molecular weight: 612.82
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.04
- LogP: 5.85
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV-1 strain 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathogenicity by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Brc1cccc(Oc2ccnc(NC3CCN(Cc4n[nH]c5ccccc45)CC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4782911
- Molecule type: Unknown
- Molecular weight: 479.38
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.96
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-SNU-5 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: SNU-5
- Target name: SNU-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2363137
- Molecule type: Small molecule
- Molecular weight: 361.21
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.31
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53503.01; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
- Properties:
- ChEMBL ID: CHEMBL1230020
- Preferred name: PLX-4720
- Molecule type: Small molecule
- Molecular weight: 413.83
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against promastigotes-based model of Leishmania donovani MHOM/SD/62/1S-CL2D assessed as growth inhibition by measuring metabolism of resazurin to resorufin by aerobic respiration at 25 uM measured after 3 days relative to control
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL253314
- Molecule type: Small molecule
- Molecular weight: 468.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.02
- LogP: 2.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.34

## 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: Cc1c(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)NCc2ccccn2)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5440457
- Molecular weight: 470.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.18
- LogP: 2.25
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CellTiter-Glo luminescent cell viability assay (CTG) with ZR-75-1 cells
- Assay organism: Homo sapiens
- Assay cell type: ZR-75-1
- Target name: ZR-75-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5ccc6c(c5)NC(=O)CO6)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4802051
- Preferred name: RL2578
- Molecule type: Unknown
- Molecular weight: 523.59
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.46
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4200; units nM; pChEMBL 5.38; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4795065
- Preferred name: Borussertib
- Molecule type: Unknown
- Molecular weight: 596.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc([C@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL80992
- Molecule type: Small molecule
- Molecular weight: 388.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## 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 Kd; relation =; value 816; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL309469
- Molecule type: Small molecule
- Molecular weight: 478.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.83
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to DNA (unknown origin) assessed as inhibition of DNase1-mediated cleavage at 2 to 5 uM by DNase1 footprinting assay
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)c1ccc2[nH]c(=O)c3sc4ccccc4c3c2c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL3105513
- Molecule type: Small molecule
- Molecular weight: 436.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.86
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## 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: Cn1c(=O)c2sc3ccccc3c2c2cc([N+](C)(C)C)ccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL3105514
- Molecule type: Small molecule
- Molecular weight: 450.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22
- LogP: 1.11
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1