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: Antiproliferative activity against human DU145 cells after 48 hrs by MTS 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: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38170; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL179512
- Preferred name: DEMETHOXYCURCUMIN
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at recombinant human MAO-B expressed in baculovirus infected BT1 cells assessed as hydrogen peroxide generation rate preincubated for 30 mins by Amplex Red assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCNCCCCNCCCNCc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3086342
- Molecule type: Small molecule
- Molecular weight: 342.53
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 62.11
- LogP: 2.63
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## 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: NCCCNCCCCNCCCNCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3086343
- Molecule type: Small molecule
- Molecular weight: 293.46
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75
- LogP: 0.87
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse P388 cells allografted in mouse assessed as survival at 4 mg/kg/day after 1 day
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3989543
- Preferred name: VINDESINE SULFATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 852.02
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 239.42
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## 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: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[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.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL378544
- Preferred name: VINBLASTINE SULFATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 909.07
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 228.7
- LogP: 3.34
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as cytochrome c release at 5 uM incubated for 12 hrs in presence of Bax/Bak ShRNA by Western blotting method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
- Properties:
- ChEMBL ID: CHEMBL2312470
- Molecule type: Small molecule
- Molecular weight: 461.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.48
- LogP: 5.85
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## 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: Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL51483
- Preferred name: GOSSYPOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.56
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Casein kinase I isoform gamma-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12
- Properties:
- ChEMBL ID: CHEMBL539474
- Molecule type: Small molecule
- Molecular weight: 281.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.58
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## 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 Ki; relation >; value 7943.28; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: NC(=O)c1sc2ccc(Cl)c(Cl)c2c1NC(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2003271
- Molecule type: Small molecule
- Molecular weight: 399.69
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 5.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to amyloid beta (1 to 42) (unknown origin) by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1cccc3ccccc13)CC2.[I-]
- Properties:
- ChEMBL ID: CHEMBL4241414
- Molecule type: Small molecule
- Molecular weight: 492.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.97
- LogP: 1.62
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human WM266.4 cells expressing BRAF mutant by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: WM 266-4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL485299
- Molecule type: Small molecule
- Molecular weight: 450.4
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.94
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2nccc(Oc3ccc(NC(=S)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL489228
- Molecule type: Small molecule
- Molecular weight: 479.87
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 5.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against wild type Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) promastigotes incubated for 72 hrs by resazurin dye based assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CCC(O)CC#Cc1cc(Cl)cn2c([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4780415
- Molecule type: Unknown
- Molecular weight: 447.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.81
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(C#CCCO)cc(Cl)cn12
- Properties:
- ChEMBL ID: CHEMBL4787217
- Molecule type: Unknown
- Molecular weight: 419.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.81
- LogP: 2.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL3701238
- Preferred name: FUTIBATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 418.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.39
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## 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: CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
- Properties:
- ChEMBL ID: CHEMBL4297522
- Preferred name: PEMIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 487.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.16
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell viability in human DMS-114 cells harboring FGFR1-amplification incubated for 72 to 120 hrs by Cell Titer Glo assay
- Assay organism: Homo sapiens
- Assay cell type: DMS-114
- Target name: DMS-114
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3545376
- Preferred name: ERDAFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.33
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cnnc1Cl
- Properties:
- ChEMBL ID: CHEMBL5592556
- Molecular weight: 560.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.2
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5537105
- Molecular weight: 979.24
- Heavy atoms: 72
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 220.5
- LogP: 4.38
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5556123
- Molecular weight: 1028.31
- Heavy atoms: 75
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 291.19
- LogP: 2.91
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells assessed as LDH release up to 60 uM after 3 hrs
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL427342
- Preferred name: IMIDOCARB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 348.41
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 89.91
- LogP: 2.03
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: Cc1ccc(CSc2nc(C(=O)O)ccc2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL1631551
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.98
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Fc1ccc(OCC(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL5203484
- Molecular weight: 428.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.34
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## 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

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Aggregation-based inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction incubated in sodium phosphate buffer at pH 6.2 in presence of NADPH and 0.05% Triton X-100 by detergent-addition assay
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL1908021
- Molecule type: Small molecule
- Molecular weight: 268.27
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 1.48
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47900; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: Cn1cnc2c1c(=O)n(CCCCC1(C)NC(=O)NC1=O)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL4640749
- Molecule type: Unknown
- Molecular weight: 348.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 120.02
- LogP: -0.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4064144
- Molecule type: Small molecule
- Molecular weight: 406.22
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.57
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Nc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL584991
- Molecule type: Small molecule
- Molecular weight: 271.64
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.56
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.12