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: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101): 1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.02% Tween 20; 3.33% DMSO) 2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
- Assay organism: Homo sapiens
- Target name: 3-phosphoinositide-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3644712
- Molecule type: Small molecule
- Molecular weight: 556.57
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.93
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9; comment 274752

## Query Molecule B
- Canonical SMILES: Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(CC5CCCC5)c4=O)cc3c2n1C(C)C
- Properties:
- ChEMBL ID: CHEMBL3644718
- Molecule type: Small molecule
- Molecular weight: 481.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.81
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GOAT expressed in HEK293FT cells co-expressing pre-proghrelin assessed as reduction in ghrelin octanoylation incubated for 24 hrs by ELISA
- Assay organism: Mus musculus
- Target name: Ghrelin O-acyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3105688
- Molecule type: Small molecule
- Molecular weight: 518.74
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.03
- LogP: 6.34
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL1762621
- Preferred name: BARDOXOLONE METHYL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 505.7
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 6.38
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell growth inhibition after 48 hrs by microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)NCCC(=O)Nc6cc(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL2170763
- Molecule type: Small molecule
- Molecular weight: 1396.88
- Heavy atoms: 101
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 415.58
- LogP: 5.61
- Rotatable bonds: 25
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cc(C(=O)NCCC(=O)Nc6cn(C)c(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1
- Properties:
- ChEMBL ID: CHEMBL1835406
- Molecule type: Small molecule
- Molecular weight: 1395.9
- Heavy atoms: 101
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 402.69
- LogP: 6.21
- Rotatable bonds: 25
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Decrease in survivin mRNA expression in human HeLa cells at 2 uM measured 8 to 14 hr post thymidine-synchrony release by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)c1
- Properties:
- ChEMBL ID: CHEMBL1956069
- Molecule type: Small molecule
- Molecular weight: 451.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 83.72
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- 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: CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1956070
- Molecule type: Small molecule
- Molecular weight: 451.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 92.95
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC1/HDAC2/HDAC3 in human HeLa cells assessed as induction of p21 gene expression at 10 uM after 15 hrs by luciferase reporter gene assay relative to HDAC1 inhibitor SNDX-275
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 1/2/3/6
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cccnc3)n1)CC2
- Properties:
- ChEMBL ID: CHEMBL3338418
- Molecule type: Small molecule
- Molecular weight: 361.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.03
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## 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: CNc1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3415449
- Molecule type: Small molecule
- Molecular weight: 166.18
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 0.85
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rabbit GSK3
- Assay organism: Oryctolagus cuniculus
- Target name: Glycogen synthase kinase-3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1sc(=O)n(-c2cccc3ccccc23)c1=O
- Properties:
- ChEMBL ID: CHEMBL26274
- Molecule type: Small molecule
- Molecular weight: 258.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCn1sc(=O)n(Cc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL26241
- Preferred name: KRM-7777
- Molecule type: Small molecule
- Molecular weight: 236.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44
- LogP: 1.14
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK1/2 phosphorylation at T185/Y187 residues at 0.5 uM measured for 1 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: GTPase KRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)[C@@H](F)Cl)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
- Properties:
- ChEMBL ID: CHEMBL5426825
- Molecular weight: 626.56
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 88.83
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(Cl)Cl)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
- Properties:
- ChEMBL ID: CHEMBL5439034
- Molecular weight: 643.02
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 88.83
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GTA 3 receptor
- Assay organism: Mus musculus
- Target name: GABA transporter 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4779064
- Molecule type: Unknown
- Molecular weight: 519.64
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 5.13
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14125.38; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3289575
- Molecule type: Small molecule
- Molecular weight: 462.04
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 5.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HCV protease using replicon assay in rats
- Assay organism: Rattus norvegicus
- Target name: Human rhinovirus A protease
- Target type: SINGLE PROTEIN
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: CCC(C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL88082
- Molecule type: Small molecule
- Molecular weight: 663.77
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 1.62
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3940; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL89456
- Molecule type: Small molecule
- Molecular weight: 711.81
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 2.59
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human DU-145 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL558642
- Preferred name: GSK-650394
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 6.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20495.47; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL102714
- Preferred name: SB-216763
- Molecule type: Small molecule
- Molecular weight: 371.22
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL494350
- Molecule type: Small molecule
- Molecular weight: 382.96
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 55.39
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL495402
- Molecule type: Small molecule
- Molecular weight: 382.96
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 55.39
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RANKL-induced mouse BMDM cell differentiation assessed as TRAP-positive MNCs at 0.1 to 10 uM preincubated for 5 mins followed by RANKL/M-CSF addition measured after 4 days by TRAP-staining based assay
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C(=O)Cc1c(OC)c(C)cc2oc3cccc(OC)c3c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL3924771
- Molecule type: Small molecule
- Molecular weight: 612.63
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 130.73
- LogP: 5.97
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.15

## 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: COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C1=C(c2c(OC)cccc2OC)c2c(O)cc(C)c(OC)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3577208
- Molecule type: Small molecule
- Molecular weight: 626.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 129.98
- LogP: 6.15
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38alpha by HTRF assay
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(Nc3ncc(NC(=O)c4c(Cl)cccc4Cl)cn3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL541726
- Molecule type: Small molecule
- Molecular weight: 457.37
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 73.39
- LogP: 4.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1070; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL272902
- Molecule type: Small molecule
- Molecular weight: 415.38
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells 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: CC(=O)C[C@H]1CC(=O)c2c(CC(=O)O)cc(O)cc2O1
- Properties:
- ChEMBL ID: CHEMBL3426565
- Molecule type: Small molecule
- Molecular weight: 278.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.9
- LogP: 1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.86

## 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: CC(C)COC(=O)Cc1cc(O)cc2c1C(=O)C[C@@H](C[C@H](C)O)O2
- Properties:
- ChEMBL ID: CHEMBL3426559
- Molecule type: Small molecule
- Molecular weight: 336.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0