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: The IC50 value was measured on DU-145 cell line in prostate tumor type.
- 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: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL44919
- Molecule type: Small molecule
- Molecular weight: 587.6
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 248.43
- LogP: 1.68
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.1; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL42819
- Molecule type: Small molecule
- Molecular weight: 559.54
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 248.43
- LogP: 0.9
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human microsomal CYP1A2-dependent ethoxyresorufin-O-deethylase activity at 10 nM measured over 6 mins by spectrofluorimetric analysis in absence of NADPH regenerating solution
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1
- Properties:
- ChEMBL ID: CHEMBL3601434
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.58
- LogP: 4.22
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1
- Properties:
- ChEMBL ID: CHEMBL3601433
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.35
- LogP: 4.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging activity at 8 ug by TLC autographic assay
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL251254
- Preferred name: HYPEROSIDE
- Molecule type: Small molecule
- Molecular weight: 464.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 210.51
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## 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(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL250450
- Preferred name: ISOQUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 210.51
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL292759
- Molecule type: Small molecule
- Molecular weight: 440.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL29846
- Molecule type: Small molecule
- Molecular weight: 466.03
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.88
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in mouse NIH/3T3 cells after 4 hrs by FACS flow cytometric analysis in presence of dynasore
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCCNc1c2c(c(NCCCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL2349420
- Molecule type: Small molecule
- Molecular weight: 520.66
- Heavy atoms: 37
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 182
- LogP: 3.03
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.06

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCNc1c2c(c(NCCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL2349419
- Molecule type: Small molecule
- Molecular weight: 492.61
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 182
- LogP: 2.25
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania major amastigotes in mouse macrophages assessed as decrease in infectivity index after 24 hrs
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(Cl)c1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL458527
- Molecule type: Small molecule
- Molecular weight: 419.85
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.61
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## 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=C(c1ccc(Br)s1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL458771
- Molecule type: Small molecule
- Molecular weight: 470.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 105.61
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Sc2ccnc(-c3ccccn3)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL379140
- Molecule type: Small molecule
- Molecular weight: 333.24
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 5.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2370; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2nccc(Sc3ccc(Cl)c(Cl)c3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL205571
- Molecule type: Small molecule
- Molecular weight: 348.26
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.67
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 albino mouse assessed as unable to grasp rotarod and death at 100 mg/kg, ip after 0.5 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(OCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746221
- Molecule type: Small molecule
- Molecular weight: 371.86
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## 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 Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: Clc1cccc(OCCCCCCN2CCCCCC2)c1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3745898
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562R cells expressing BCR/ABL T315I mutant assessed as growth inhibition measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K-562R
- Target name: K-562R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4467809
- Molecule type: Unknown
- Molecular weight: 501.9
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.9
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5420; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum membrane after 30 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL567496
- Molecule type: Small molecule
- Molecular weight: 469.98
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.71
- LogP: 1.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 767.2; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
- Properties:
- ChEMBL ID: CHEMBL565423
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.94
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KARPAS299 cells harboring NMP-ALK incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KARPAS-299
- Target name: KARPAS-299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(S(=O)(=O)CCN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4764408
- Molecule type: Unknown
- Molecular weight: 623.2
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.83
- LogP: 3.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: COc1cc(S(=O)(=O)CC(=O)N2CCC(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4795615
- Molecule type: Unknown
- Molecular weight: 636.2
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 147.66
- LogP: 4.84
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Aspergillus sp.
- Target type: ORGANISM
- Target organism: Aspergillus sp.

## Reference Molecule A
- Canonical SMILES: C=C1CCC2=C(C)Cc3occ(C)c3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL478929
- Preferred name: ECHINOFURAN
- Molecule type: Small molecule
- Molecular weight: 214.31
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 13.14
- LogP: 3.97
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.6

## 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: CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL1171572
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.36
- LogP: 3.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Trypanosoma brucei brucei Lister 427 after 48 hrs in presence of 5 mM glycerol by resazurin-based assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)OCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4245918
- Molecule type: Small molecule
- Molecular weight: 705.71
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.24
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: O=C(OCCCCCCBr)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4251018
- Molecule type: Small molecule
- Molecular weight: 317.18
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.21
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) at 100 to 500 nM
- Assay organism: Homo sapiens
- Target name: CDK7/Cyclin H/MNAT1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
- Properties:
- ChEMBL ID: CHEMBL4297488
- Preferred name: CT-7001
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 394.52
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 86.51
- LogP: 2.85
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.49

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
- Properties:
- ChEMBL ID: CHEMBL5573301
- Molecular weight: 463.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 88.4
- LogP: 4.59
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV-1 harboring K103N mutant infected in human MT4 cells assessed as virus-induced cytopathicity incubated for 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(N)cc3)CC2)ncc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5398376
- Molecular weight: 457.54
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.18
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(=O)(=O)N(C)C)cc3)CC2)ncc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5436397
- Molecular weight: 564.67
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 166.57
- LogP: 3.16
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.96