jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CC3)N2Cc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5592155
- Molecular weight: 529.04
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.46
- LogP: 5.13
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.2; units nM; pChEMBL 7.95

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5592820
- Molecular weight: 474.95
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 106.25
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human RXF393 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: RXF 393
- Target name: RXF 393
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C\c2cccn2C(=O)c2ccccc2)c2ccccc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4210608
- Molecule type: Small molecule
- Molecular weight: 459.33
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.31
- LogP: 6.7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C\c2cccn2C(=O)c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4207683
- Molecule type: Small molecule
- Molecular weight: 493.78
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.31
- LogP: 7.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RET G810R Mutant Assay: The potency of a compound inhibiting G810R mutant RET kinase was determined using CisBio's HTRF Kinease-TK assay technology. The assays contained G810R mutant RET produced at Array Biopharma, Inc. (1 nM enzyme p1982 Lot. No. 160713. The kinase was incubated with 250 nM TK-substrate biotin (CisBio, part of Catalog #62TK0PEC) and 1 mM ATP along with test compound in a buffer consisting of 25 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, and 2% DMSO in a volume of 8 μL. Compounds were typically prepared as a three-fold serial dilution in DMSO and added to the assay to give the appropriate final concentration. After a 60-min incubation at 22° C., the reaction was quenched by adding 8 □L of quench solution containing 31.25 nM Sa-XL665 and 1×TK-Ab-Cryptate in HTRF detection buffer (all from CisBio, part of cat #62TK0PEC). After a 1-h incubation at 22° C., the extent of reaction was determined using a PerkinElmer EnVision multimode plate reader via HTRF dual wavelength detection, and the percent of control (POC) was calculated using a ratiometric emission factor. One hundred POC was determined using no test compounds, and 0 POC was determined using pre-quenched control reactions. A 4-parameter logistic curve was fit to the POC values as a function of the concentration of compound, and the IC50 value was the point where the best-fit curve crossed 50 POC.
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)COc1cc(-c2ccc(N3CC[C@H](Oc4cnccn4)C3)nc2)c2c(C#N)cnn2c1
- Properties:
- ChEMBL ID: CHEMBL6021505
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 121.69
- LogP: 2.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 495; units nM; pChEMBL 6.3; comment 612720

## Query Molecule B
- Canonical SMILES: CCOc1cc(-c2ccc(N3C[C@@H](NC(=O)c4ccccc4)[C@H](OC)C3)nc2)c2c(C#N)cnn2c1
- Properties:
- ChEMBL ID: CHEMBL6013166
- Molecular weight: 482.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.78
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 NL4-3 infected in human MT4 cells measured on day 3 post infection by Nano-Glo luciferase reporter gene 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: COc1ccc(C(=O)O[C@H]2C(C)=C[C@]34C(=O)[C@@H](C=C(C)[C@@H](O)[C@]23O)[C@H]2[C@@H](C[C@H]4C)C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4277135
- Molecule type: Small molecule
- Molecular weight: 466.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 134.1; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccc2ccccc2c1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL3105027
- Molecule type: Small molecule
- Molecular weight: 502.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.89
## 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 cell growth inhibition measured after 96 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: Cl.NCCO/N=C1/C(=C2/C(=O)Nc3ccc(Br)cc32)Nc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL5183774
- Molecular weight: 451.71
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 108.97
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cl.NCCO/N=C1/C(=C2/C(=O)Nc3ccccc32)Nc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL5171046
- Molecular weight: 372.81
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 108.97
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity BRD3 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5076336
- Molecule type: Unknown
- Molecular weight: 526.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 15 to 45 mins in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5082821
- Molecule type: Unknown
- Molecular weight: 495.33
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 6.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL5093656
- Molecule type: Unknown
- Molecular weight: 428.93
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3261764
- Molecule type: Small molecule
- Molecular weight: 560.46
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 170.93
- LogP: 0.2
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24730; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3261758
- Molecule type: Small molecule
- Molecular weight: 556.04
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 180.16
- LogP: -0.44
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro evaluation for its ability to inhibit the Na+/K+ ATPase at pH 7.4.
- Assay organism: Canis lupus familiaris
- Target name: Sodium/potassium-transporting ATPase
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL10060
- Molecule type: Small molecule
- Molecular weight: 353.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.09
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50118.72; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C
- Properties:
- ChEMBL ID: CHEMBL9890
- Molecule type: Small molecule
- Molecular weight: 381.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.09
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC(=O)C(F)(F)F)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1089782
- Molecule type: Small molecule
- Molecular weight: 217.15
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 1.79
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cccc(C(=O)CC(=O)c3ccncc3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5422717
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.51
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for its inhibitory activity against rat hepatic squalene synthase at a concentration of 1000 uM; NI = No inhibition
- Target name: Squalene synthase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(CCCCS(=O)(=O)[O-])Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL87833
- Molecule type: Small molecule
- Molecular weight: 271.38
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.2
- LogP: 1.59
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.43

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C[N+](C)(CCCCS(=O)(=O)[O-])CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL86629
- Molecule type: Small molecule
- Molecular weight: 285.41
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.2
- LogP: 1.63
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to BCL2 (unknown origin) assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL242341
- Preferred name: FORMONONETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 268.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL2048872
- Molecule type: Small molecule
- Molecular weight: 379.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.43
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in glucose excursion in C57BL/6 mouse at 3 mg/kg, po measured up to 120 mins by oral glucose tolerance test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL475870
- Molecule type: Small molecule
- Molecular weight: 464.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 136.96
- LogP: 1.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.61

## 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: N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL142703
- Preferred name: VILDAGLIPTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.36
- LogP: 1.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein FAM136A
- 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 = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3363.72; units nM; pChEMBL 5.47

## 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: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biotinylated-THZ1 binding to CDK7 in human Jurkat cells assessed as reduction in cyclin H pull down at 1 uM preincubated for 6 hrs followed by biotinylated-THZ1 addition by Western blotting based pull-down assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Cyclin-dependent kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
- Properties:
- ChEMBL ID: CHEMBL4748005
- Molecule type: Unknown
- Molecular weight: 531.06
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.07
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## 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: CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4754873
- Molecule type: Unknown
- Molecular weight: 545.09
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.17
- LogP: 6.14
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0