jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21
- Properties:
- ChEMBL ID: CHEMBL1991734
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.28
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## 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 Ki; relation =; value 1000; units nM; pChEMBL 6; comment active

## Query Molecule B
- Canonical SMILES: NC(=O)c1cc(-c2cccs2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL1987815
- Molecule type: Small molecule
- Molecular weight: 244.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.28
- LogP: 1.56
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells assessed as reduction in cell viability incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL4647006
- Molecule type: Unknown
- Molecular weight: 455.97
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.69
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12850; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NC(C)(C)C)c1sc(=O)n(C)c1-2
- Properties:
- ChEMBL ID: CHEMBL4643798
- Molecule type: Unknown
- Molecular weight: 484.02
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.69
- LogP: 4.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL3667436
- Molecule type: Small molecule
- Molecular weight: 433.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.19
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5860; units nM; pChEMBL 5.23; comment 290519

## Query Molecule B
- Canonical SMILES: COc1cc(CO)cc(-c2nc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3667431
- Molecule type: Small molecule
- Molecular weight: 454.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.86
- LogP: 1.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length GST-tagged CARM-1 (unknown origin) expressed in Spodoptera frugiperda cells using histone H3 and tritiated-SAM as substrate
- Assay organism: Homo sapiens
- Target name: Histone-arginine methyltransferase CARM1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc34)o2)c1
- Properties:
- ChEMBL ID: CHEMBL3347611
- Molecule type: Small molecule
- Molecular weight: 495.47
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 127.65
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1614812
- Molecule type: Small molecule
- Molecular weight: 381.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.29
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ncccc3F)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4215547
- Molecule type: Small molecule
- Molecular weight: 508.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 97.37
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2180; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ncccc3F)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4206231
- Molecule type: Small molecule
- Molecular weight: 494.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.37
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific antigen receptor-induced NF-kB activation in a 697B cell line using a luminescence assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435022, AID435025, AID465]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1NC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL1883543
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.25
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## 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 IC50; relation <; value 160; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-c2nc(CSCC(=O)NC3CCCC(C)C3C)c(C)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1903712
- Molecule type: Small molecule
- Molecular weight: 416.59
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.36
- LogP: 5.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability incubated for 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1[C@H]1[C@H](C(F)(F)F)N[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1onc(C)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4873310
- Molecule type: Unknown
- Molecular weight: 472.42
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.3
- LogP: 4.45
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## 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: Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc(Cl)cc23)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4860936
- Molecule type: Unknown
- Molecular weight: 492.84
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.3
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Sodium- and chloride-dependent glycine transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
- Properties:
- ChEMBL ID: CHEMBL4207171
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.04
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL4634285
- Molecule type: Unknown
- Molecular weight: 544.45
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.8
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibitory activity against HIV in whole cell assay (MT-4, RF strain of HIV-1 at a concentration up to 425 uM)
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2[C@H]2CO[C@@H](CO)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL417332
- Molecule type: Small molecule
- Molecular weight: 253.22
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 128.28
- LogP: -1.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10700; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CO[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL38860
- Molecule type: Small molecule
- Molecular weight: 237.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.31
- LogP: -0.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Myc proto-oncogene protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4105521
- Molecule type: Small molecule
- Molecular weight: 604.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 160.57
- LogP: 6.04
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CCc1ccc(/C=C2\SC(=S)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL443375
- Molecule type: Small molecule
- Molecular weight: 249.36
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse Hepa-1c1c7 cells by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Hepa-1c1c7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C(OC)C(O)C(C)(C)O4
- Properties:
- ChEMBL ID: CHEMBL510838
- Molecule type: Small molecule
- Molecular weight: 474.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 133.14
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: C[S+]([O-])CCCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL48802
- Preferred name: SULFORAPHANE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 177.29
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.42
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human PUMA-G receptor by [35S]GTP-gamma-S binding assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL573
- Preferred name: NIACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL252306
- Molecule type: Small molecule
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.66
- LogP: 2.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate up to 10 uM by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)NCC(=O)N[C@@H](C)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3633881
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- 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: C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3633720
- Molecule type: Small molecule
- Molecular weight: 316.79
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Cyclin-dependent kinase 2/cyclin A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1
- Properties:
- ChEMBL ID: CHEMBL1077086
- Molecule type: Small molecule
- Molecular weight: 602.65
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 169.43
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28200; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N1
- Properties:
- ChEMBL ID: CHEMBL1077068
- Molecule type: Small molecule
- Molecular weight: 616.62
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 221.07
- LogP: 3.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.24