jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Streptococcus agalactiae J48 assessed as inhibition of bacterial growth incubated for 72 hrs followed by culture growth in Todd-Hewitt agar medium and incubated for 24 hrs at 37 degC
- Assay organism: Streptococcus agalactiae
- Target name: Streptococcus agalactiae
- Target type: ORGANISM
- Target organism: Streptococcus agalactiae

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCCCC)c1.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3585878
- Molecule type: Small molecule
- Molecular weight: 806.7
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 0.47
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.08

## 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: CCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCC)c1.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3585877
- Molecule type: Small molecule
- Molecular weight: 750.59
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: -1.09
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAP4K2 (unknown origin) after 60 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12
- Properties:
- ChEMBL ID: CHEMBL4066664
- Molecule type: Small molecule
- Molecular weight: 348.29
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.66
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4760; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12
- Properties:
- ChEMBL ID: CHEMBL4078893
- Molecule type: Small molecule
- Molecular weight: 427.81
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 75.45
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H522 cells at 10 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H522
- Target name: NCI-H522
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(Nc3nc(Cl)nc(Nc4ccc(F)cc4)n3)ccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3746479
- Molecule type: Small molecule
- Molecular weight: 459.92
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.55
- LogP: 5.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCN(C)CC4)n3)ccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3747446
- Molecule type: Small molecule
- Molecular weight: 523.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 87.03
- LogP: 4.96
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1 in human H4 cells transfected with APP695 assessed as reduction in APP level incubated for 18 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ncc(NC(=O)c3ccc(OC(F)F)cn3)s2)CO1
- Properties:
- ChEMBL ID: CHEMBL4574502
- Molecule type: Unknown
- Molecular weight: 455.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 111.72
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1
- Properties:
- ChEMBL ID: CHEMBL3952064
- Molecule type: Small molecule
- Molecular weight: 455.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 111.72
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2425430
- Molecule type: Small molecule
- Molecular weight: 743.78
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 202.6
- LogP: 1.79
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 155; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2425429
- Molecule type: Small molecule
- Molecular weight: 729.75
- Heavy atoms: 52
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 211.39
- LogP: 1.45
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of pecking in im dosed pigeon
- Assay organism: Columba livia
- Target name: Columba livia
- Target type: ORGANISM
- Target organism: Columba livia

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245335
- Molecule type: Small molecule
- Molecular weight: 209.29
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## 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: CCCN(CCC)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL15564
- Molecule type: Small molecule
- Molecular weight: 237.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 (mean IC50)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
- Properties:
- ChEMBL ID: CHEMBL216641
- Molecule type: Small molecule
- Molecular weight: 623.75
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 148.34
- LogP: 5.48
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL217651
- Molecule type: Small molecule
- Molecular weight: 470.64
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.4
- LogP: 4.26
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS CoV-2 nCoV-2019BetaCoV/Wuhan/WIV04/2019 infected in African green monkey Vero E6 cells by CCK8 assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4764751
- Molecule type: Unknown
- Molecular weight: 464.5
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 1.86
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4796938
- Molecule type: Unknown
- Molecular weight: 452.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to JAK2 JH2 V617F mutant (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4ccc(OCc5ccccc5)c(C(=O)O)c4)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5192135
- Molecular weight: 577.6
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 173.49
- LogP: 4.99
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2ccnc(C(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5176386
- Molecular weight: 494.49
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 208.21
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL4075278
- Molecule type: Small molecule
- Molecular weight: 417.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.73
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## 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 % Control; relation =; value 89; units %; comment Not Active
- type % Control; relation =; value 94; units %; comment Not Active
- type % Control; relation =; value 91; units %; comment Not Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
- Properties:
- ChEMBL ID: CHEMBL4516982
- Preferred name: BI 1935
- Molecule type: Unknown
- Molecular weight: 498.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.93
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells after 30 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccccc1O[C@@H](C)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL1276140
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 398.11; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL2089156
- Molecule type: Small molecule
- Molecular weight: 244.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Chaperone activity at AGT G41R variant (unknown origin) expressed in CHO cells co-expressing glycolate oxidase assessed as increase in enzyme activity at 50 uM incubated for 7 days in presence of pyridoxine
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NOCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5199538
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.86

## 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: CN1CCN(c2cccc(CON)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5207016
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.73
- LogP: 0.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell proliferation incubated for 72 hrs by SRB 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: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL18981
- Preferred name: THIOCOLCHICINE
- Molecule type: Small molecule
- Molecular weight: 415.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.86
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1cccc(CN[C@H]3CCc4cc(OC)c(OC)c(OC)c4-c4ccc(SC)c(=O)cc43)n1)CC2
- Properties:
- ChEMBL ID: CHEMBL5089730
- Molecule type: Unknown
- Molecular weight: 850.07
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 126.47
- LogP: 8.19
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at BRD4 in human MM1.S cells assessed as reduction in IKZF1 protein level at 0.1 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Protein cereblon/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC1CCN(c3ccc(C(=O)NC4CCC(=O)NC4=O)c(F)c3)CC1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5423843
- Molecular weight: 745.28
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 150.68
- LogP: 4.9
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## 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(CCCCCCNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL5206304
- Molecular weight: 734.81
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 229.41
- LogP: 2.75
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability incubated for 72 hrs by CelltiterGlo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL92
- Preferred name: DOCETAXEL ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 807.89
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 224.45
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.9; units nM; pChEMBL 8.41

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.38